Experimental and theoretical study of methyl-p-aminobenzoate/ammonia complexes. I. MAB(NH3)1

摘要: Methyl-p-aminobenzoate(NH3)1 complex, henceforth MAB(NH3)1, prepared in a pulsed supersonic expansion, has been examined by laser mass-selective spectroscopies and density functional theory calculations, aiming to ascertain its isomer number, structures, identification, ionization energies, vibrational assignments. Resonance enhanced multiphoton hole burning spectra of the species beams show two 000 transitions redshifted −715 −709 cm−1 from that bare MAB band origin are plausibly associated with different isomers, whereas ab initio calculations indicate likely existence five stable structures. Identification experimental calculated structures is reported and, particular, several bands identified contrast modes. Properties features MAB(NH3)1 compared those MAB/water complexes.