Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage
Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively brea...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Anafcheh, Maryam [verfasserIn] Ahmadi, Elaheh [verfasserIn] Zahedi, Mansour [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2019 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Monatshefte für Chemie - Wien [u.a.] : Springer, 1880, 150(2019), 6 vom: 04. März, Seite 1019-1024 |
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| Übergeordnetes Werk: |
volume:150 ; year:2019 ; number:6 ; day:04 ; month:03 ; pages:1019-1024 |
| Links: |
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| DOI / URN: |
10.1007/s00706-019-2358-4 |
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| Katalog-ID: |
SPR007482418 |
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| 245 | 1 | 0 | |a Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage |
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| 520 | |a Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract | ||
| 650 | 4 | |a Nanochemistry |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Nanostructures |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Density functional theory |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Ahmadi, Elaheh |e verfasserin |4 aut | |
| 700 | 1 | |a Zahedi, Mansour |e verfasserin |4 aut | |
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10.1007/s00706-019-2358-4 doi (DE-627)SPR007482418 (SPR)s00706-019-2358-4-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Anafcheh, Maryam verfasserin aut Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract Nanochemistry (dpeaa)DE-He213 Nanostructures (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Ahmadi, Elaheh verfasserin aut Zahedi, Mansour verfasserin aut Enthalten in Monatshefte für Chemie Wien [u.a.] : Springer, 1880 150(2019), 6 vom: 04. März, Seite 1019-1024 (DE-627)25462992X (DE-600)1462037-6 1434-4475 nnns volume:150 year:2019 number:6 day:04 month:03 pages:1019-1024 https://dx.doi.org/10.1007/s00706-019-2358-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE AR 150 2019 6 04 03 1019-1024 |
| spelling |
10.1007/s00706-019-2358-4 doi (DE-627)SPR007482418 (SPR)s00706-019-2358-4-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Anafcheh, Maryam verfasserin aut Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract Nanochemistry (dpeaa)DE-He213 Nanostructures (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Ahmadi, Elaheh verfasserin aut Zahedi, Mansour verfasserin aut Enthalten in Monatshefte für Chemie Wien [u.a.] : Springer, 1880 150(2019), 6 vom: 04. März, Seite 1019-1024 (DE-627)25462992X (DE-600)1462037-6 1434-4475 nnns volume:150 year:2019 number:6 day:04 month:03 pages:1019-1024 https://dx.doi.org/10.1007/s00706-019-2358-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE AR 150 2019 6 04 03 1019-1024 |
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10.1007/s00706-019-2358-4 doi (DE-627)SPR007482418 (SPR)s00706-019-2358-4-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Anafcheh, Maryam verfasserin aut Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract Nanochemistry (dpeaa)DE-He213 Nanostructures (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Ahmadi, Elaheh verfasserin aut Zahedi, Mansour verfasserin aut Enthalten in Monatshefte für Chemie Wien [u.a.] : Springer, 1880 150(2019), 6 vom: 04. März, Seite 1019-1024 (DE-627)25462992X (DE-600)1462037-6 1434-4475 nnns volume:150 year:2019 number:6 day:04 month:03 pages:1019-1024 https://dx.doi.org/10.1007/s00706-019-2358-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE AR 150 2019 6 04 03 1019-1024 |
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10.1007/s00706-019-2358-4 doi (DE-627)SPR007482418 (SPR)s00706-019-2358-4-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Anafcheh, Maryam verfasserin aut Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract Nanochemistry (dpeaa)DE-He213 Nanostructures (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Ahmadi, Elaheh verfasserin aut Zahedi, Mansour verfasserin aut Enthalten in Monatshefte für Chemie Wien [u.a.] : Springer, 1880 150(2019), 6 vom: 04. März, Seite 1019-1024 (DE-627)25462992X (DE-600)1462037-6 1434-4475 nnns volume:150 year:2019 number:6 day:04 month:03 pages:1019-1024 https://dx.doi.org/10.1007/s00706-019-2358-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE AR 150 2019 6 04 03 1019-1024 |
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10.1007/s00706-019-2358-4 doi (DE-627)SPR007482418 (SPR)s00706-019-2358-4-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Anafcheh, Maryam verfasserin aut Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract Nanochemistry (dpeaa)DE-He213 Nanostructures (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Ahmadi, Elaheh verfasserin aut Zahedi, Mansour verfasserin aut Enthalten in Monatshefte für Chemie Wien [u.a.] : Springer, 1880 150(2019), 6 vom: 04. März, Seite 1019-1024 (DE-627)25462992X (DE-600)1462037-6 1434-4475 nnns volume:150 year:2019 number:6 day:04 month:03 pages:1019-1024 https://dx.doi.org/10.1007/s00706-019-2358-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 35.00 ASE AR 150 2019 6 04 03 1019-1024 |
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Enthalten in Monatshefte für Chemie 150(2019), 6 vom: 04. März, Seite 1019-1024 volume:150 year:2019 number:6 day:04 month:03 pages:1019-1024 |
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Anafcheh, Maryam @@aut@@ Ahmadi, Elaheh @@aut@@ Zahedi, Mansour @@aut@@ |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR007482418</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519200355.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201005s2019 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s00706-019-2358-4</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR007482418</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s00706-019-2358-4-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">540</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">35.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Anafcheh, Maryam</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2019</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. 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Anafcheh, Maryam |
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Anafcheh, Maryam ddc 540 bkl 35.00 misc Nanochemistry misc Nanostructures misc Density functional theory Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage |
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540 ASE 35.00 bkl Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage Nanochemistry (dpeaa)DE-He213 Nanostructures (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 |
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Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage |
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Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage |
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Anafcheh, Maryam |
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Monatshefte für Chemie |
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addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage |
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Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage |
| abstract |
Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract |
| abstractGer |
Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract |
| abstract_unstemmed |
Abstract We have studied the addition of borazine to different armchair and zigzag BNNTs to investigate the chemoselectivity (BN bond cleavage vs. [2+2] cycloaddition) and regioselectivity (parallel vs. oblique addition) of the reaction. Based on our results, the borazine can either selectively break a B–N bond of the BN nanotubes, expanding the hexagonal ring of the tube to larger one at the surface, or undergo a [2+2]-cycloaddition on the BNNT surfaces. Both of these reactions exhibit a dependence on the chirality and active site of the tubes. Diagonal BN bonds of the zigzag BN tubes, either at the edges or at the middle of the tubes, are cleaved; but BN bonds parallel to the tube axis undergo [2+2] cycloaddition reactions. In contrast, diagonal BN bonds of the armchair BNNTs prefer cycloaddition, and BN bonds perpendicular to the tube axis follow BN bond cleavage and expansion ring. Overall, the B–N bond cleavage and expansion ring reactions of the borazine and the BN nanotubes are exothermic while [2+2] cycloaddition reactions of the BN nanotubes and borazine are endothermic. Reaction energies decrease with the increase of the diameter of the tube. [2+2] cycloadditions decrease the band gaps of the BNNTs by only about 4.3–19.9% while bond cleavage process increases the band gaps of the BNNTs, by about 1.4–7.9%. Graphical abstract |
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| title_short |
Addition of borazine to boron nitride nanotubes: [2+2] cycloaddition or bond cleavage |
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https://dx.doi.org/10.1007/s00706-019-2358-4 |
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Ahmadi, Elaheh Zahedi, Mansour |
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10.1007/s00706-019-2358-4 |
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2024-07-04T03:24:44.866Z |
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| score |
7.400386 |