The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation

The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation

Using ab initio methods of quantum chemistry the structure and spectral properties for molecular complexes, which were formed by monomer of phenilon С-2 chain, including some intra- and intermolecular hydrogen bonding effects as well as electrostatic interactions with evaluation of their contributio...

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Bibliographic Details
Main Authors: Andrey V. Tokar, Olga P. Chigvintseva
Format: Article
Language:English
Published: Oles Honchar Dnipropetrovsk National University 2017-11-01
Series:Vìsnik Dnìpropetrovsʹkogo Unìversitetu: Serìâ Hìmìâ
Subjects:
ab initio calculation, atomic charge, stabilization energy E(2), basis sets superposition error, scale factor, vibrational spectrum, hydrogen bond
Online Access:http://chemistry.dnu.dp.ua/article/view/081702

Internet

http://chemistry.dnu.dp.ua/article/view/081702

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