Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Chem Commun (Camb). 2007 Oct 7:(37):3814-6. doi: 10.1039/b704980c.

Abstract

Enhancements to the properties based on Hirshfeld surfaces enable quantitative comparisons between contributions to crystal packing from various types of intermolecular contacts.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetaminophen / chemistry*
  • Computer Simulation
  • Crystallization
  • Heterocyclic Compounds / chemistry*
  • Hydrogen Bonding
  • Hydrophobic and Hydrophilic Interactions
  • Models, Chemical*
  • Models, Molecular
  • Oxalic Acid / chemistry*
  • Quantum Theory
  • Surface Properties

Substances

  • Heterocyclic Compounds
  • Acetaminophen
  • Oxalic Acid
  • tetrathiafulvalene