Vitamin E models. Conformational analysis and stereochemistry of tetralin, chroman, thiochroman and selenochroman

Autor:	Julius Gy. Papp, Ladislaus L. Torday, András Varró, David H. Setiadi, Gregory A. Chass
Rok vydání:	2002
Předmět:	Ring flip Stereochemistry Vitamin E medicine.medical_treatment Ab initio Condensed Matter Physics Ring (chemistry) Biochemistry chemistry.chemical_compound Molecular geometry chemistry Computational chemistry medicine Molecule Tetralin Physical and Theoretical Chemistry
Zdroj:	Journal of Molecular Structure: THEOCHEM. 594:161-172
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(02)00299-3
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::61cca6bb8facf8b3c5a15ce8f7a81773 https://doi.org/10.1016/s0166-1280(02)00299-3 Zobrazit plný text záznamu Full Text from ScienceDirect