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Density functional theory study of allopurinol

TitleDensity functional theory study of allopurinol
Publication TypeJournal Article
Year of Publication2013
AuthorsChong, DP
JournalCANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
Volume91
Pagination637-641
Date PublishedJUL
ISSN0008-4042
Abstract

Allopurinol vapour is studied with density functional theory. Using the best method from past experience for each property, we predict the equilibrium geometry, vibrational spectrum, dipole moment, average dipole polarizability, UV absorption spectrum, vertical ionization energies of valence electrons, and core-electron binding energies.

DOI10.1139/cjc-2012-0538