Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study

Abstract

[eng] 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