Издательство СО РАН

Издательство СО РАН

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Поиск по журналу

Журнал структурной химии

2011 год, номер 3

STRUCTURAL AND QUANTUM CHEMICAL ANALYSIS ON 4,4′-DI(2-HYDROXYBENZYLAMINO)DIPHENYLMETHANE

C. Ge1, X. Zhang1, YA. Guo1, R. Zhang1, H. Bian2, SH. Zhang3
1 College of Chemistry, Liaoning University
2 College of Chemistry and Chemical Engineering, China University of Petroleum
3 Department of Chemistry and Chemical Engineering, Binzhou University
chhge@lnu.edu.cn
Ключевые слова: 4, 4?-di(2-hydroxybenzylamino)diphenylmethane, crystal structure, quantum chemistry, ONIOM method
Страницы: 605-611

Аннотация

The title compound is analyzed by X-ray diffraction. ONIOM(B3LYP/6-31G(d,p):PM3) is used to investigate the optimized calculation and the frequency analysis of the molecule, in which the PM3 method was used for carbon and hydrogen atoms of the benzene ring and the B3LYP/6-31G(d,p) method was used for the other parts. Energy changes in the molecule are numerically investigated <http://dict.cnki.net/dict_result.aspx?searchword=%e8%80%83%e5%af%9f%e4%ba%86&tjType=sentence&st yle=&t=was+investigated> by the flexible scan at PM3 level. The nature of intramolecular interactions that stabilize the structure in vacuo and solid is studied. The results reveal <http://dict.cnki.net/dict_result.aspx?searchword=%e5%88%86%e6%9e%90%e5%8f%91%e7%8e%b0&tjType=sentence&st yle=&t=analysis+revealed> that the molecule is flexible and molecular conformations can easily be mutually transformed through very small potential barriers.