Self-association of α-tocopherol: a computer simulation

Autor:	D. V. Steglenko, Irina S. Ryzhkina, A. I. Konovalov, Andrey G. Starikov, Vladimir I. Minkin
Rok vydání:	2014
Předmět:	Quantum chemical Computational chemistry Chemistry Self association Electric field Molecule Density functional theory General Chemistry Tocopherol Characteristic energy Gas phase
Zdroj:	Russian Chemical Bulletin. 63:54-59
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-014-0393-1
Popis:	Self-association of α-tocopherol molecules in the gas phase was simulated using quantum chemical calculations in the B3LYP/6-31G(d,p)/6-31G(d) approximation. The influence of electric field on the energy characteristics of oligomerization of α-tocopherol was also considered.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c9ce0de847186ad4def2c93eea51743a https://doi.org/10.1007/s11172-014-0393-1 Zobrazit plný text záznamu Full text from SpringerLink