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Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory

Alexander Aleksandrovich Korlyukov 1
Alexander Aleksandrovich Korlyukov
, 
Mikhail Yuvenal'evich Antipin 1
Mikhail Yuvenal'evich Antipin
1 A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, Moscow
10.1070/RC2012v081n02ABEH004213
Published 30 November 2011
Communication , Volume 81, Issue 2, 105-129
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Korlyukov A. A., Antipin M. Y. Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory // Russian Chemical Reviews. 2012. Vol. 81. No. 2. pp. 105-129.
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Korlyukov A. A., Antipin M. Y. Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory // Russian Chemical Reviews. 2012. Vol. 81. No. 2. pp. 105-129.
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TY - JOUR
DO - 10.1070/RC2012v081n02ABEH004213
UR - https://rcr.colab.ws/publications/10.1070/RC2012v081n02ABEH004213
TI - Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory
T2 - Russian Chemical Reviews
AU - Korlyukov, Alexander Aleksandrovich
AU - Antipin, Mikhail Yuvenal'evich
PY - 2012
DA - 2011/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 105-129
IS - 2
VL - 81
ER -
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@article{2012_Korlyukov,
author = {Alexander Aleksandrovich Korlyukov and Mikhail Yuvenal'evich Antipin},
title = {Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory},
journal = {Russian Chemical Reviews},
year = {2012},
volume = {81},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC2012v081n02ABEH004213},
number = {2},
pages = {105--129},
doi = {10.1070/RC2012v081n02ABEH004213}
}
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Korlyukov, Alexander Aleksandrovich, and Mikhail Yuvenal'evich Antipin. “Structural studies of crystals of organic and organoelement compounds using modern quantum chemical calculations within the framework of the density functional theory.” Russian Chemical Reviews, vol. 81, no. 2, Nov. 2012, pp. 105-129. https://rcr.colab.ws/publications/10.1070/RC2012v081n02ABEH004213.
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Abstract

The review generalizes the results of structural studies of crystals of organic and organometallic compounds by modern quantum chemical calculations within the framework of the density functional theory reported in the last decade. Features of the software for such calculations are discussed. Examples of the use of quantum chemical calculations for the studies of the electronic structure, spectroscopic and other physicochemical properties of molecular crystals are presented. The bibliography includes 223 references.