Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Chem Rev. 2016 May 11;116(9):5567-613. doi: 10.1021/acs.chemrev.5b00648. Epub 2016 Mar 23.

Abstract

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals, organic semiconductor materials, foods, and many other applications. Electronic structure methods have become an increasingly important tool for modeling molecular crystals and polymorphism. This article reviews electronic structure techniques used to model molecular crystals, including periodic density functional theory, periodic second-order Møller-Plesset perturbation theory, fragment-based electronic structure methods, and diffusion Monte Carlo. It also discusses the use of these models for predicting a variety of crystal properties that are relevant to the study of polymorphism, including lattice energies, structures, crystal structure prediction, polymorphism, phase diagrams, vibrational spectroscopies, and nuclear magnetic resonance spectroscopy. Finally, tools for analyzing crystal structures and intermolecular interactions are briefly discussed.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Aspirin / chemistry
  • Benzene / chemistry
  • Carbon Dioxide / chemistry
  • Crystallization
  • Magnetic Resonance Spectroscopy
  • Models, Molecular*
  • Monte Carlo Method
  • Oxalates / chemistry
  • Spectrophotometry, Infrared
  • Spectrum Analysis, Raman

Substances

  • Oxalates
  • Carbon Dioxide
  • oxalic acid hydrazide
  • Benzene
  • Aspirin