Density functional theory study of allopurinol

被引：7

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

共 30 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C
Barone, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) : 6158 - 6170
[2] STUDIES ON THE CHEMICAL-REACTIVITY AND THE PHYSICAL-PROPERTIES OF ALLOPURINOL (PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE) AND RELATED COMPOUNDS
BERGMANN, F
FRANK, A
NEIMAN, Z
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1, 1979, (11): : 2795 - 2802
[3] Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach
Cavigliasso, G
Chong, DP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (21) : 9485 - 9492
[4] DENSITY FUNCTIONAL THEORY STUDY OF THE PHOTOELECTRON SPECTRA OF 5-METHYLTETRAZOLE
Chong, Delano P.
[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 12 (01)
[5] Density functional theory study of the vertical ionization energies of the valence and core electrons of cyclopentadiene, pyrrole, furan, and thiophene
Chong, Delano P.
[J]. CANADIAN JOURNAL OF CHEMISTRY, 2011, 89 (12) : 1477 - 1488
[6] Augmenting basis set for time-dependent density functional theory calculation of excitation energies: Slater-type orbitals for hydrogen to krypton
Chong, DP
[J]. MOLECULAR PHYSICS, 2005, 103 (6-8) : 749 - 761
[7] Even-tempered slater-type orbitals revisited: From hydrogen to krypton
Chong, DP
Van Lenthe, E
Van Gisbergen, S
Baerends, EJ
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2004, 25 (08) : 1030 - 1036
[8] DFT calculations of core-electron binding energies of the peptide bond
Chong, DP
Aplincourt, P
Bureau, C
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (02) : 356 - 362
[9] DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F
CHONG, DP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (05) : 1842 - 1845
[10] Costas ME, 1999, J COMPUT CHEM, V20, P200, DOI 10.1002/(SICI)1096-987X(19990130)20:2<200::AID-JCC2>3.0.CO

← 1 2 3 →