Jump to main content
Jump to site search

Issue 10, 2011
Previous Article Next Article

Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals

Author affiliations

Abstract

The effects of applying an empirical dispersion correction to solid-state density functional theory methods were evaluated in the simulation of the crystal structure and low-frequency (10 to 90 cm−1) terahertz spectrum of the non-steroidal anti-inflammatory drug, naproxen. The naproxen molecular crystal is bound largely by weak London force interactions, as well as by more prominent interactions such as hydrogen bonding, and thus serves as a good model for the assessment of the pair-wise dispersion correction term in systems influenced by intermolecular interactions of various strengths. Modifications to the dispersion parameters were tested in both fully optimized unit cell dimensions and those determined by X-ray crystallography, with subsequent simulations of the THz spectrum being performed. Use of the unmodified PBE density functional leads to an unrealistic expansion of the unit cell volume and the poor representation of the THz spectrum. Inclusion of a modified dispersion correction enabled a high-quality simulation of the THz spectrum and crystal structure of naproxen to be achieved without the need for artificially constraining the unit cell dimensions.

Graphical abstract: Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals

Back to tab navigation

Supplementary files

Publication details

The article was received on 24 Aug 2010, accepted on 09 Dec 2010 and first published on 11 Jan 2011


Article type: Paper
DOI: 10.1039/C0CP01595D
Citation: Phys. Chem. Chem. Phys., 2011,13, 4250-4259
  •   Request permissions

    Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals

    M. D. King, W. D. Buchanan and T. M. Korter, Phys. Chem. Chem. Phys., 2011, 13, 4250
    DOI: 10.1039/C0CP01595D

Search articles by author

Spotlight

Advertisements