Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $
Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea ca...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Cheng, Xueli [verfasserIn] Zhao, Yanyun [verfasserIn] Zhu, Weiqun [verfasserIn] Liu, Yongjun [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2013 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Journal of molecular modeling - Berlin : Springer, 1995, 19(2013), 11 vom: 29. Sept., Seite 5037-5043 |
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| Übergeordnetes Werk: |
volume:19 ; year:2013 ; number:11 ; day:29 ; month:09 ; pages:5037-5043 |
| Links: |
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| DOI / URN: |
10.1007/s00894-013-2003-9 |
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| Katalog-ID: |
SPR007899904 |
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| 100 | 1 | |a Cheng, Xueli |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ |
| 264 | 1 | |c 2013 | |
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| 520 | |a Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ | ||
| 650 | 4 | |a Cyanuric acid |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a NH |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a and CO |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Urea |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Density functional theory |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Mechanism |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Zhao, Yanyun |e verfasserin |4 aut | |
| 700 | 1 | |a Zhu, Weiqun |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Yongjun |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Journal of molecular modeling |d Berlin : Springer, 1995 |g 19(2013), 11 vom: 29. Sept., Seite 5037-5043 |w (DE-627)188861203 |w (DE-600)1284729-X |x 0948-5023 |7 nnns |
| 773 | 1 | 8 | |g volume:19 |g year:2013 |g number:11 |g day:29 |g month:09 |g pages:5037-5043 |
| 856 | 4 | 0 | |u https://dx.doi.org/10.1007/s00894-013-2003-9 |z lizenzpflichtig |3 Volltext |
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10.1007/s00894-013-2003-9 doi (DE-627)SPR007899904 (SPR)s00894-013-2003-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Cheng, Xueli verfasserin aut Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ Cyanuric acid (dpeaa)DE-He213 NH (dpeaa)DE-He213 and CO (dpeaa)DE-He213 Urea (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 Zhao, Yanyun verfasserin aut Zhu, Weiqun verfasserin aut Liu, Yongjun verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 19(2013), 11 vom: 29. Sept., Seite 5037-5043 (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:19 year:2013 number:11 day:29 month:09 pages:5037-5043 https://dx.doi.org/10.1007/s00894-013-2003-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 44.42 ASE AR 19 2013 11 29 09 5037-5043 |
| spelling |
10.1007/s00894-013-2003-9 doi (DE-627)SPR007899904 (SPR)s00894-013-2003-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Cheng, Xueli verfasserin aut Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ Cyanuric acid (dpeaa)DE-He213 NH (dpeaa)DE-He213 and CO (dpeaa)DE-He213 Urea (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 Zhao, Yanyun verfasserin aut Zhu, Weiqun verfasserin aut Liu, Yongjun verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 19(2013), 11 vom: 29. Sept., Seite 5037-5043 (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:19 year:2013 number:11 day:29 month:09 pages:5037-5043 https://dx.doi.org/10.1007/s00894-013-2003-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 44.42 ASE AR 19 2013 11 29 09 5037-5043 |
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10.1007/s00894-013-2003-9 doi (DE-627)SPR007899904 (SPR)s00894-013-2003-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Cheng, Xueli verfasserin aut Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ Cyanuric acid (dpeaa)DE-He213 NH (dpeaa)DE-He213 and CO (dpeaa)DE-He213 Urea (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 Zhao, Yanyun verfasserin aut Zhu, Weiqun verfasserin aut Liu, Yongjun verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 19(2013), 11 vom: 29. Sept., Seite 5037-5043 (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:19 year:2013 number:11 day:29 month:09 pages:5037-5043 https://dx.doi.org/10.1007/s00894-013-2003-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 44.42 ASE AR 19 2013 11 29 09 5037-5043 |
| allfieldsGer |
10.1007/s00894-013-2003-9 doi (DE-627)SPR007899904 (SPR)s00894-013-2003-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Cheng, Xueli verfasserin aut Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ Cyanuric acid (dpeaa)DE-He213 NH (dpeaa)DE-He213 and CO (dpeaa)DE-He213 Urea (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 Zhao, Yanyun verfasserin aut Zhu, Weiqun verfasserin aut Liu, Yongjun verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 19(2013), 11 vom: 29. Sept., Seite 5037-5043 (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:19 year:2013 number:11 day:29 month:09 pages:5037-5043 https://dx.doi.org/10.1007/s00894-013-2003-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 44.42 ASE AR 19 2013 11 29 09 5037-5043 |
| allfieldsSound |
10.1007/s00894-013-2003-9 doi (DE-627)SPR007899904 (SPR)s00894-013-2003-9-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl 44.42 bkl Cheng, Xueli verfasserin aut Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ Cyanuric acid (dpeaa)DE-He213 NH (dpeaa)DE-He213 and CO (dpeaa)DE-He213 Urea (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 Zhao, Yanyun verfasserin aut Zhu, Weiqun verfasserin aut Liu, Yongjun verfasserin aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 19(2013), 11 vom: 29. Sept., Seite 5037-5043 (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:19 year:2013 number:11 day:29 month:09 pages:5037-5043 https://dx.doi.org/10.1007/s00894-013-2003-9 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA SSG-OPC-PHA SSG-OPC-ASE 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_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 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 44.42 ASE AR 19 2013 11 29 09 5037-5043 |
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English |
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Enthalten in Journal of molecular modeling 19(2013), 11 vom: 29. Sept., Seite 5037-5043 volume:19 year:2013 number:11 day:29 month:09 pages:5037-5043 |
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Cyanuric acid NH and CO Urea Density functional theory Mechanism |
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Journal of molecular modeling |
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Cheng, Xueli @@aut@@ Zhao, Yanyun @@aut@@ Zhu, Weiqun @@aut@@ Liu, Yongjun @@aut@@ |
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2013-09-29T00:00:00Z |
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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">SPR007899904</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20230519121041.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201005s2013 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1007/s00894-013-2003-9</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR007899904</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)s00894-013-2003-9-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="084" ind1=" " ind2=" "><subfield code="a">44.42</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Cheng, Xueli</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2013</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 In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Cyanuric acid</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">NH</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">and CO</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Urea</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Density functional theory</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Mechanism</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhao, Yanyun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhu, Weiqun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Liu, Yongjun</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of molecular modeling</subfield><subfield code="d">Berlin : Springer, 1995</subfield><subfield code="g">19(2013), 11 vom: 29. 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|
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Cheng, Xueli |
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Cheng, Xueli ddc 540 bkl 35.00 bkl 44.42 misc Cyanuric acid misc NH misc and CO misc Urea misc Density functional theory misc Mechanism Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ |
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540 ASE 35.00 bkl 44.42 bkl Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ Cyanuric acid (dpeaa)DE-He213 NH (dpeaa)DE-He213 and CO (dpeaa)DE-He213 Urea (dpeaa)DE-He213 Density functional theory (dpeaa)DE-He213 Mechanism (dpeaa)DE-He213 |
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ddc 540 bkl 35.00 bkl 44.42 misc Cyanuric acid misc NH misc and CO misc Urea misc Density functional theory misc Mechanism |
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Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ |
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Cheng, Xueli Zhao, Yanyun Zhu, Weiqun Liu, Yongjun |
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theoretical investigations on the synthesis mechanism of cyanuric acid from $ nh_{3} $ and $ co_{2} $ |
| title_auth |
Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ |
| abstract |
Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ |
| abstractGer |
Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ |
| abstract_unstemmed |
Abstract In the synthesis of cyanuric acid from $ NH_{3} $ and $ CO_{2} $, urea and isocyanic acid OCNH are two pivotal intermediates. Based on density functional theory (DFT) calculations, the synthesis mechanism of cyanuric acid from $ NH_{3} $ + $ CO_{2} $ was investigated systematically. Urea can be synthesized from $ NH_{3} $ and $ CO_{2} $, and cyanuric acid can be obtained from urea or $ NH_{3} $ + $ CO_{2} $. In the stepwise mechanism of cyanuric acid from urea or $ NH_{3} $ + $ CO_{2} $, the energy barriers are relatively high, and the condition of high pressure and temperature does not decrease the energy barriers. Our theoretical model shows that cyanuric acid is actually acquired from OCNH via a one-step cycloaddition reaction. FigureThe synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ was revealed systematically with density functional theory methods relative to $ 3NH_{3} $ + $ 3CO_{2} $ |
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11 |
| title_short |
Theoretical investigations on the synthesis mechanism of cyanuric acid from $ NH_{3} $ and $ CO_{2} $ |
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https://dx.doi.org/10.1007/s00894-013-2003-9 |
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Zhao, Yanyun Zhu, Weiqun Liu, Yongjun |
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2024-07-03T15:59:21.415Z |
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|
| score |
7.40158 |