Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman
Tetralin, chroman as well as its' S and Se containing congeners were subjected to ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computation. Molecular geometries and the activation energies for ring inversions were determined with full geometry optimizations. (C) 2002 Elsevier...
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Dokumentumtípus: | Cikk |
Megjelent: |
2002
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Sorozat: | JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM
594 No. 3 |
Tárgyszavak: | |
doi: | 10.1016/S0166-1280(02)00299-3 |
mtmt: | 1132558 |
Online Access: | http://publicatio.bibl.u-szeged.hu/28637 |
Tartalmi kivonat: | Tetralin, chroman as well as its' S and Se containing congeners were subjected to ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computation. Molecular geometries and the activation energies for ring inversions were determined with full geometry optimizations. (C) 2002 Elsevier Science B.V. All rights reserved. |
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Terjedelem/Fizikai jellemzők: | 161-172 |
ISSN: | 0166-1280 |