Structural Chemistry

, Volume 30, Issue 5, pp 1565–1577 | Cite as

Using of quantum-chemical calculations to molecular crystals studying

  • Svitlana V. ShishkinaEmail author
Review Article


A brief enough survey on the approaches to molecular crystal structure analysis development is presented in this review. The main focus is on the development and application of the crystal structure analysis method based on the comparison of pairwise interactions energies calculated by ab initio quantum-chemical methods. The peculiarities and possible areas of application of the present method are discussed. Hopefully, the analysis of “energetic” structure of molecular crystals will become a powerful tool for modern crystallographic of organic compounds and a reliable background for crystal prediction and crystal engineering.


Molecular crystals Intermolecular interactions Crystal packing Quantum-chemical calculations 


Compliance with ethical standards

Conflict of interest

The author declares that she has no conflict of interest.


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Authors and Affiliations

  1. 1.State Scientific Institution “Institute for Single Crystals” of the National Academy of Sciences of UkraineKharkivUkraine
  2. 2.Chemistry DepartmentV.N. Karazin Kharkiv National UniversityKharkivUkraine

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