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Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman |
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| Authors: | David H Setiadi Gregory A Chass Ladislaus L Torday Andras Varro Julius G Papp |
| Institution: | a Global Institute of Computational Molecular and Materials Science, VELOCET 210 Dundas Street W., Suite 810, Toronto, Ont., Canada M5G 2E8 b Department of Pharmacology and Pharmacotherapy, Szeged University, Domter12, Szeged 6701, Hungary c Division of Cardiovascular Pharmacology, Hungarian Academy of Sciences and Szeged University, Domter12, Szeged 6701, Hungary |
| Abstract: | 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. |
| Keywords: | Tocopherol models Tocotrienol models Vitamin E as an antioxidant Molecular structure Ring inversion HF and DFT computations |
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