Isomer structures and vibrational assignment of the methyl-p-aminobenzoate(H2O)1 complex

摘要: Methyl-p-aminobenzoate(H2O)1 complex, henceforth MAB(H2O)1, prepared by pulsed supersonic expansion, has been examined a broad range of laser based spectroscopic, mass and isomer selective techniques density functional theory (DFT) calculations, in order to identify its structures, ionization energies, vibrational frequencies. The experimental used include induced fluorescence (LIF), resolved excitation spectroscopy (MRES) either with one (REMPI) or two colors (R2PI), excited dispersed emission (DE), high resolution MRES, pressure controlled R2PI, hole burning (HB) spectroscopy, photoion fragmentation threshold (PIFT). Experimental results have interpreted, rationalized extended computations at the B3LYP/6-31G B3LYP/6-31+G* levels. Although bare MAB molecule four possible solvation sites, prone yielding hydrogen bonds water molecule, LIF, HB MAB(H2O)1 only pi...