TY - JOUR
T1 - Structures and Anharmonic Analyses of the O-H Stretching Vibrations of Jet-Cooled Benzoic Acid (BA), (BA)(H2O)n, and (BA)2(H2O)n (n = 1, 2) Clusters, and Their Ring-Deuterated Isotopologues Measured with IR-VUV Spectroscopy─Unraveling the Complex Anharmonic Couplings in the Cyclic Structures
AU - Huang, Chia I.
AU - Feng, Jun Ying
AU - Lee, Yuan Pern
AU - Ebata, Takayuki
N1 - Publisher Copyright:
© 2023 American Chemical Society.
PY - 2023
Y1 - 2023
N2 - The IR spectra of benzoic acid (BA), (BA)(H2O)n and (BA)2(H2O)n (n = 1, 2) clusters, and their ring-deuterated isotopologues in the 2800-3750 cm-1 region were measured with IR-vacuum ultraviolet spectroscopy under the jet-cooled condition. For (BA)(H2O) and (BA)(H2O)2, only a single isomer was observed for each species, whereas for (BA)2(H2O) and (BA)2(H2O)2, more than one isomers were present. The observed IR spectra were very complex and showed similar structures between (BA)m(H2O)n and their ring-deuterated isotopologues (BA-d5)m(H2O)n for specific values of m and n. The anharmonic analysis based on the vibrational second-order perturbation theory indicated that the complexity of the IR spectra in these clusters was due to the appearance of many bands of (i) the overtone and combination modes involving the O-H bend of H2O and the in-plane C-O-H bends and the C═O stretch of BA, and (ii) the combination modes involving the hydrogen-bonded O-H stretch and low-frequency intermolecular vibrations, with considerable intensities.
AB - The IR spectra of benzoic acid (BA), (BA)(H2O)n and (BA)2(H2O)n (n = 1, 2) clusters, and their ring-deuterated isotopologues in the 2800-3750 cm-1 region were measured with IR-vacuum ultraviolet spectroscopy under the jet-cooled condition. For (BA)(H2O) and (BA)(H2O)2, only a single isomer was observed for each species, whereas for (BA)2(H2O) and (BA)2(H2O)2, more than one isomers were present. The observed IR spectra were very complex and showed similar structures between (BA)m(H2O)n and their ring-deuterated isotopologues (BA-d5)m(H2O)n for specific values of m and n. The anharmonic analysis based on the vibrational second-order perturbation theory indicated that the complexity of the IR spectra in these clusters was due to the appearance of many bands of (i) the overtone and combination modes involving the O-H bend of H2O and the in-plane C-O-H bends and the C═O stretch of BA, and (ii) the combination modes involving the hydrogen-bonded O-H stretch and low-frequency intermolecular vibrations, with considerable intensities.
UR - http://www.scopus.com/inward/record.url?scp=85177102625&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.3c06581
DO - 10.1021/acs.jpca.3c06581
M3 - Article
C2 - 37930654
AN - SCOPUS:85177102625
SN - 1089-5639
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
ER -