title: Microhydration effects on geometric properties and electronic absorption spectra of ortho-aminobenzoic acid.
abstract: TD-DFT and a combination of polarized continuum model (PCM) and microhydration methods helped to simulate the optical electronic absorption spectrum of ortho-aminobenzoic acid (o-Abz). The microhydration method involved the use of different numbers, from 1 to 5, of first solvation layer water molecules. We examined how implicit and explicit water affected the energies of the HOMO-LUMO transition in the o-Abz/water systems. Adding until five water molecules, the theoretical spectrum becomes closer to the experimental data. Microhydration combined with the PCM method leads to agreement between the theoretical result for five water molecules and the experimentally measured absorption bands.
authors: Departmento de Física, FFCLRP - University of São Paulo, Brazil.
authors: Danilo da Silva
authors: Dda S
authors: Olivier
authors: Departmento de Física, FFCLRP - University of São Paulo, Brazil.
authors: Amando Siuiti
authors: AS
authors: Ito
authors: Departamento de Química, FFCLRP, Universidade de São Paulo, 14040-901 Ribeirão Preto, SP, Brazil. Electronic address: segalemb@usp.br.
authors: Sergio Emanuel
authors: SE
authors: Galembeck
mesh_terms: D004583:Electrons; D006860:Hydrogen Bonding; D008958:Models, Molecular; D011789:Quantum Theory; D013057:Spectrum Analysis; D014867:Water / Q000737:chemistry*; D062367:ortho-Aminobenzoates / Q000737:chemistry*
chemical_list: D062367:ortho-Aminobenzoates; D014867:Water
keywords: Absorption spectra; Implicit and explicit solvation; Microhydration; TD-DFT; ortho-Aminobenzoic acid