Density functional theory study of allopurinol

被引：8

作者：

Chong, Delano P. ^{[1
]}

机构：

[1] Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada

来源：

CANADIAN JOURNAL OF CHEMISTRY | 2013年 / 91卷 / 07期

基金：

加拿大自然科学与工程研究理事会;

关键词：

density functional theory (DFT); allopurinol; dipole moment; polarizability; UV absorption spectrum; photoelectron spectra; electron spectroscopy for chemical analysis (ESCA); ELECTRON BINDING-ENERGIES; SLATER-TYPE ORBITALS; STATISTICAL AVERAGE; EXCITATION-ENERGIES; XANTHINE; APPROXIMATION; HYPOXANTHINE; PERFORMANCE; HYDROGEN; SET;

D O I：

10.1139/cjc-2012-0538

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：637 / 641

页数：5

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