Title | Density functional theory study of allopurinol |
Publication Type | Journal Article |
Year of Publication | 2013 |
Authors | Chong, DP |
Journal | CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE |
Volume | 91 |
Pagination | 637-641 |
Date Published | JUL |
ISSN | 0008-4042 |
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. |
DOI | 10.1139/cjc-2012-0538 |
![](https://chem.ubc.ca/sites/default/files/styles/header_large_c/public/header_images/ugradlab-header.jpg?itok=-FidXx5L×tamp=1585256910)