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Impact of the ionic forms on the UV–Vis spectra 2‐hydroxybenzylamine. A TD‐DFT study
Author(s) -
Adrover Miquel,
Frau Juan,
Caldés Catalina,
Vilanova Bartolomé,
Donoso Josefa,
Muñoz Francisco
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22696
Subject(s) - tautomer , cationic polymerization , chemistry , ionic bonding , atomic electron transition , density functional theory , computational chemistry , spectral line , electronic structure , computation , ion , quantum mechanics , physics , stereochemistry , organic chemistry , computer science , algorithm
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. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010