Conformational analysis of 1,3,2-dioxathiane and its oxides
Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Kuznetsov, V. V. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2010 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Russian journal of general chemistry - Dordrecht : Springer Science + Business Media B.V., 1996, 80(2010), 12 vom: Dez., Seite 2491-2494 |
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| Übergeordnetes Werk: |
volume:80 ; year:2010 ; number:12 ; month:12 ; pages:2491-2494 |
| Links: |
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| DOI / URN: |
10.1134/S1070363210120157 |
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| Katalog-ID: |
SPR01740794X |
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| 520 | |a Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. | ||
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| 650 | 4 | |a Potential Energy Surface |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Conformational Analysis |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Conformational Isomerization |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Chair Conformer |7 (dpeaa)DE-He213 | |
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10.1134/S1070363210120157 doi (DE-627)SPR01740794X (SPR)S1070363210120157-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Kuznetsov, V. V. verfasserin aut Conformational analysis of 1,3,2-dioxathiane and its oxides 2010 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. General Chemistry (dpeaa)DE-He213 Potential Energy Surface (dpeaa)DE-He213 Conformational Analysis (dpeaa)DE-He213 Conformational Isomerization (dpeaa)DE-He213 Chair Conformer (dpeaa)DE-He213 Enthalten in Russian journal of general chemistry Dordrecht : Springer Science + Business Media B.V., 1996 80(2010), 12 vom: Dez., Seite 2491-2494 (DE-627)340146834 (DE-600)2065665-8 1608-3350 nnns volume:80 year:2010 number:12 month:12 pages:2491-2494 https://dx.doi.org/10.1134/S1070363210120157 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_2056 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 AR 80 2010 12 12 2491-2494 |
| spelling |
10.1134/S1070363210120157 doi (DE-627)SPR01740794X (SPR)S1070363210120157-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Kuznetsov, V. V. verfasserin aut Conformational analysis of 1,3,2-dioxathiane and its oxides 2010 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. General Chemistry (dpeaa)DE-He213 Potential Energy Surface (dpeaa)DE-He213 Conformational Analysis (dpeaa)DE-He213 Conformational Isomerization (dpeaa)DE-He213 Chair Conformer (dpeaa)DE-He213 Enthalten in Russian journal of general chemistry Dordrecht : Springer Science + Business Media B.V., 1996 80(2010), 12 vom: Dez., Seite 2491-2494 (DE-627)340146834 (DE-600)2065665-8 1608-3350 nnns volume:80 year:2010 number:12 month:12 pages:2491-2494 https://dx.doi.org/10.1134/S1070363210120157 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_2056 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 AR 80 2010 12 12 2491-2494 |
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10.1134/S1070363210120157 doi (DE-627)SPR01740794X (SPR)S1070363210120157-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Kuznetsov, V. V. verfasserin aut Conformational analysis of 1,3,2-dioxathiane and its oxides 2010 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. General Chemistry (dpeaa)DE-He213 Potential Energy Surface (dpeaa)DE-He213 Conformational Analysis (dpeaa)DE-He213 Conformational Isomerization (dpeaa)DE-He213 Chair Conformer (dpeaa)DE-He213 Enthalten in Russian journal of general chemistry Dordrecht : Springer Science + Business Media B.V., 1996 80(2010), 12 vom: Dez., Seite 2491-2494 (DE-627)340146834 (DE-600)2065665-8 1608-3350 nnns volume:80 year:2010 number:12 month:12 pages:2491-2494 https://dx.doi.org/10.1134/S1070363210120157 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_2056 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 AR 80 2010 12 12 2491-2494 |
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10.1134/S1070363210120157 doi (DE-627)SPR01740794X (SPR)S1070363210120157-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Kuznetsov, V. V. verfasserin aut Conformational analysis of 1,3,2-dioxathiane and its oxides 2010 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. General Chemistry (dpeaa)DE-He213 Potential Energy Surface (dpeaa)DE-He213 Conformational Analysis (dpeaa)DE-He213 Conformational Isomerization (dpeaa)DE-He213 Chair Conformer (dpeaa)DE-He213 Enthalten in Russian journal of general chemistry Dordrecht : Springer Science + Business Media B.V., 1996 80(2010), 12 vom: Dez., Seite 2491-2494 (DE-627)340146834 (DE-600)2065665-8 1608-3350 nnns volume:80 year:2010 number:12 month:12 pages:2491-2494 https://dx.doi.org/10.1134/S1070363210120157 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_2056 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 AR 80 2010 12 12 2491-2494 |
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10.1134/S1070363210120157 doi (DE-627)SPR01740794X (SPR)S1070363210120157-e DE-627 ger DE-627 rakwb eng 540 ASE 35.00 bkl Kuznetsov, V. V. verfasserin aut Conformational analysis of 1,3,2-dioxathiane and its oxides 2010 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. General Chemistry (dpeaa)DE-He213 Potential Energy Surface (dpeaa)DE-He213 Conformational Analysis (dpeaa)DE-He213 Conformational Isomerization (dpeaa)DE-He213 Chair Conformer (dpeaa)DE-He213 Enthalten in Russian journal of general chemistry Dordrecht : Springer Science + Business Media B.V., 1996 80(2010), 12 vom: Dez., Seite 2491-2494 (DE-627)340146834 (DE-600)2065665-8 1608-3350 nnns volume:80 year:2010 number:12 month:12 pages:2491-2494 https://dx.doi.org/10.1134/S1070363210120157 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_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 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_2056 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 AR 80 2010 12 12 2491-2494 |
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Kuznetsov, V. V. |
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Kuznetsov, V. V. ddc 540 bkl 35.00 misc General Chemistry misc Potential Energy Surface misc Conformational Analysis misc Conformational Isomerization misc Chair Conformer Conformational analysis of 1,3,2-dioxathiane and its oxides |
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540 ASE 35.00 bkl Conformational analysis of 1,3,2-dioxathiane and its oxides General Chemistry (dpeaa)DE-He213 Potential Energy Surface (dpeaa)DE-He213 Conformational Analysis (dpeaa)DE-He213 Conformational Isomerization (dpeaa)DE-He213 Chair Conformer (dpeaa)DE-He213 |
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ddc 540 bkl 35.00 misc General Chemistry misc Potential Energy Surface misc Conformational Analysis misc Conformational Isomerization misc Chair Conformer |
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ddc 540 bkl 35.00 misc General Chemistry misc Potential Energy Surface misc Conformational Analysis misc Conformational Isomerization misc Chair Conformer |
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Conformational analysis of 1,3,2-dioxathiane and its oxides |
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Conformational analysis of 1,3,2-dioxathiane and its oxides |
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conformational analysis of 1,3,2-dioxathiane and its oxides |
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Conformational analysis of 1,3,2-dioxathiane and its oxides |
| abstract |
Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. |
| abstractGer |
Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. |
| abstract_unstemmed |
Abstract Computer simulation of the routes of conformational isomerization of 1,3,2-dioxathiane and its Soxides by nonempirical quantum-chemical method RHF/6-31G(d) revealed the main and local minima and transition states of this process. It was shown that the barrier of ring inversion is reduced in going from 1,3,2-dioxathiane to its oxides. The established ΔG0 (300 K) value of S=O group in cyclic sulfite (−15.0 kJ $ mol^{−1} $) is in good agreement with the experimental data. |
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| container_issue |
12 |
| title_short |
Conformational analysis of 1,3,2-dioxathiane and its oxides |
| url |
https://dx.doi.org/10.1134/S1070363210120157 |
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| doi_str |
10.1134/S1070363210120157 |
| up_date |
2024-07-04T03:16:09.988Z |
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