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 50 条

[31] The density in density functional theory
Bader, Richard F. W.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 943 (1-3): : 2 - 18
[32] From Density Functional Theory to Conceptual Density Functional Theory and Biosystems
Geerlings, Paul
PHARMACEUTICALS, 2022, 15 (09)
[33] Comparisons of density-matrix functional theory with density functional theory
Levy, Mel
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
[34] Post Hartree-Fock and density functional theory studies on Di-Protonated Allopurinol2+
Sathyabama, V.
Karthika, M.
Senthilkumar, K.
Anandan, K.
Kanakaraju, R.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 810 (1-3): : 25 - 30
[35] Density functional theory and time-dependent density functional theory study on a series of iridium complexes with tetraphenylimidodiphosphinate ligand
Song, Ming-Xing
Hao, Zhao-Min
Wu, Zhi-Jian
Song, Shu-Yan
Zhou, Liang
Deng, Rui-Ping
Zhang, Hong-Jie
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2013, 26 (10) : 840 - 848
[36] Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study
Deng, Youer
Yu, Donghai
Cao, Xiaofang
Liu, Lianghong
Rong, Chunying
Lu, Tian
Liu, Shubin
MOLECULAR PHYSICS, 2018, 116 (7-8) : 956 - 968
[37] DENSITY FUNCTIONAL THEORY
PARR, RG
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1983, 34 : 631 - 656
[38] Density functional theory
Maylis Orio
Dimitrios A. Pantazis
Frank Neese
Photosynthesis Research, 2009, 102 : 443 - 453
[39] Density functional theory
Orio, Maylis
Pantazis, Dimitrios A.
Neese, Frank
PHOTOSYNTHESIS RESEARCH, 2009, 102 (2-3) : 443 - 453
[40] Density functional theory
1600, Publ by Elsevier Science Publ BV (North-Holland), Amsterdam, Neth

← 1 2 3 4 5 →