Impact of the Ionic Forms on the UV-Vis Spectra 2-Hydroxybenzylamine. A TD-DFT Study

被引：2

作者：

Adrover, Miquel ^{[1
]}

Frau, Juan ^{[1
]}

Caldes, Catalina ^{[1
]}

Vilanova, Bartolome ^{[1
]}

Donoso, Josefa ^{[1
]}

Munoz, Francisco ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Quim, Inst Univ Invest Ciencies Salut IUNICS, E-07122 Palma De Mallorca, Spain

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 12期

关键词：

time-dependent density functional theory; DFT calculations; vitamin B6; electronic excitation energies; deconvolution of UV-Vis spectra; hydroxybenzylamine; DENSITY-FUNCTIONAL THEORY; BAND-SHAPE ANALYSIS; ELECTRONIC-SPECTRA; ABSORPTION-SPECTRA; EXCITED-STATES; EXCITATION-ENERGIES; QUANTITATIVE DESCRIPTION; PYRIDOXAMINE ANALOGS; DISTRIBUTION CURVES; AB-INITIO;

D O I：

10.1002/qua.22696

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

PCM-TD-DFT computations were used to examine the electronic transitions exhibited by the molecular species of 2-hydroxybenzylamine (2-BNZ). The theoretical results thus obtained were found to accurately fit their experimental counterparts and to afford the assignation of the different experimental electronic transitions to 2-BNZ tautomers present in the solution. Also, the HCTH functional was found to accurately reproduce electronic excitations in the cationic species and neutral tautomer, and the B3LYP functional to provide accurate predictions of the transitions for the anionic species and zwitterionic tautomer. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2179-2191, 2010

引用

页码：2179 / 2191

页数：13

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[1] Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model [J].