title: Effects of microhydration on the electronic properties of ortho-aminobenzoic acid.
abstract: High-level density functional electronic structure calculations have been performed to analyze the effect of microsolvation with water on the electronic properties of ortho-aminobenzoic acid (o-Abz). The hydrogen-bonded interaction of the o-Abz molecule with one to three water molecules, o-Abz···(H2O)n (n = 1–3), has been considered in two different situations, once the solvent water molecules are placed close to the carboxyl (−COOH) group of o-Abz producing the o-Abz···[H2O]nCOOH complexes and when the water molecules are placed close to the amino (−NH2) group producing the o-Abz···[H2O]nNH2 clusters. Variation of the vibrational spectra and energetics upon hydrogen-bond formation are analyzed and compared with available experimental data. The effect of cooperativity is also analyzed. Overall, the hydrogen-bonded o-Abz···[H2O]nCOOH clusters are found to be more stable than the o-Abz···[H2O]nNH2 clusters.
authors.affiliation: Departamento de Fı́sica, Universidade Federal do Amazonas, Manaus, Brazil.
authors.forename: Vanusa Bezerra
authors.initials: VB
authors.lastname: Pachêco
authors.forename: Puspitapallab
authors.initials: P
authors.lastname: Chaudhuri
mesh_terms: D004583:Electrons; D011789:Quantum Theory; D014867:Water / Q000737:chemistry; D062367:ortho-Aminobenzoates / Q000737:chemistry*
chemical_list: D062367:ortho-Aminobenzoates; D014867:Water