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Quantum chemical methods in charge density studies from X-ray diffraction data

Alexander Aleksandrovich Korlyukov 1, 2
Alexander Aleksandrovich Korlyukov
, 
1 A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, Moscow
2 Russian National Research Medical University named after N. I. Pirogov
10.1070/RCR4866
Published 30 November 2018
Review , RCR4866, Volume 88, Issue 7, 677-716
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Korlyukov A. A., Nelyubina Y. V. Quantum chemical methods in charge density studies from X-ray diffraction data // Russian Chemical Reviews. 2018. Vol. 88. No. 7. pp. 677-716.
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Korlyukov A. A., Nelyubina Y. V. Quantum chemical methods in charge density studies from X-ray diffraction data // Russian Chemical Reviews. 2018. Vol. 88. No. 7. pp. 677-716.
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TY - JOUR
DO - 10.1070/RCR4866
UR - https://rcr.colab.ws/publications/10.1070/RCR4866
TI - Quantum chemical methods in charge density studies from X-ray diffraction data
T2 - Russian Chemical Reviews
AU - Korlyukov, Alexander Aleksandrovich
AU - Nelyubina, Yulia Vladimirovna
PY - 2018
DA - 2018/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 677-716
IS - 7
VL - 88
ER -
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@article{2018_Korlyukov,
author = {Alexander Aleksandrovich Korlyukov and Yulia Vladimirovna Nelyubina},
title = {Quantum chemical methods in charge density studies from X-ray diffraction data},
journal = {Russian Chemical Reviews},
year = {2018},
volume = {88},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RCR4866},
number = {7},
pages = {677--716},
doi = {10.1070/RCR4866}
}
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Korlyukov, Alexander Aleksandrovich, and Yulia Vladimirovna Nelyubina. “Quantum chemical methods in charge density studies from X-ray diffraction data.” Russian Chemical Reviews, vol. 88, no. 7, Nov. 2018, pp. 677-716. https://rcr.colab.ws/publications/10.1070/RCR4866.
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Abstract

Single-crystal X-ray diffraction studies are among the best experimental methods for elucidating the structure of chemical compounds. Recently, their focus has been shifted towards extracting information on chemical bonding features and related valuable properties of these compounds from the analysis of charge density distribution obtained in high-resolution X-ray diffraction experiments; the latter are possible only for a limited number of well-ordered crystals of small molecules. In this review, the hybrid approaches are described that introduce quantum chemical methods into the refinement of X-ray diffraction data. Their use significantly extends the range of systems suitable for charge density studies (such as polypeptides, metal-organic frameworks, inclusion compounds and others) and the scope of problems that they solve, viz., from protein structure refinement to determination of thermodynamic or other wave function-derived properties of crystals. The potential of these hybrid approaches and prospects for their future applications are discussed.

Funders

Russian Foundation for Basic Research
16-03-00691

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