Metastability of Copper(II) Organic Compounds: Molecular Dynamics Simulation Full article
Journal |
Doklady Physical Chemistry
ISSN: 0012-5016 , E-ISSN: 1608-3121 |
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Output data | Year: 2012, Volume: 446, Number: 1, Pages: 145-148 Pages count : 4 DOI: 10.1134/S0012501612090023 | ||||
Tags | Molecular Dynamic Simulation; Natural Bond Orbital; Density Functional Theory Method; Molecular Dynamic Method | ||||
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Abstract:
In this work, we performed Born–Oppenheimer ab initio molecular dynamics simulations . In the Born–Oppenheimer scheme, the potential energy required for finding the forces that act on atoms at each point of the system evolution is not specified parametrically but is calculated by quantumchemical methods, in our case, by the DFT method. The
CuClCH3 and [(CH3)4N]+[CuCl2CH3]– compounds, the simplest neutral copper complexes containing chlorine atoms and alkyl fragments in the coordination sphere, were selected as systems modeling the experimentally synthesized copper(II) complexes with alkyl ligands.
Cite:
Zubanova E.M.
, Golubeva E.N.
, Zhidomirov G.M.
Metastability of Copper(II) Organic Compounds: Molecular Dynamics Simulation
Doklady Physical Chemistry. 2012. V.446. N1. P.145-148. DOI: 10.1134/S0012501612090023 WOS Scopus РИНЦ
Metastability of Copper(II) Organic Compounds: Molecular Dynamics Simulation
Doklady Physical Chemistry. 2012. V.446. N1. P.145-148. DOI: 10.1134/S0012501612090023 WOS Scopus РИНЦ
Original:
Зубанова Е.
, Голубева Е.Н.
, Жидомиров Г.М.
Метастабильность органических соединений меди(II). Моделирование методом молекулярной динамики.
Доклады Академии наук. 2012. Т.446. №2. С.175-178. РИНЦ
Метастабильность органических соединений меди(II). Моделирование методом молекулярной динамики.
Доклады Академии наук. 2012. Т.446. №2. С.175-178. РИНЦ
Dates:
Submitted: | Apr 20, 2012 |
Published print: | Sep 1, 2012 |
Published online: | Oct 7, 2012 |
Identifiers:
Web of science | WOS:000309673700002 |
Scopus | 2-s2.0-84867169420 |
Elibrary | 20490869 |
Chemical Abstracts | 2012:1460631 |
Chemical Abstracts (print) | 158:131854 |
OpenAlex | W1988994975 |
Citing:
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