Benzyl alcohol-ammonia (1:1) cluster structure investigated by combined IR-UV double resonance spectroscopy in jet and ab initio calculation |
| |
Authors: | Nikhil Guchhait |
| |
Institution: | (1) Department of Chemistry, Indian Institute of Technology, 781 039 Guwahati, India |
| |
Abstract: | Laser-induced fluorescence excitation and IR-UV double resonance spectroscopy have been used to determine the hydrogen-bonded
structure of benzyl alcohol-ammonia (1:1) cluster in a jet-cooled molecular beam. In addition,ab initio quantum chemical calculations have been performed at HF/6-31G and HF/6-31G(d,p) levels for different ground state equilibrium structures of the cluster to correlate the calculated OH and NH frequencies
and their intensities with experimental results. The broad red-shifted OH-stretching mode in the IR-UV double resonance spectrum
suggests strong hydrogen bonding between the hydroxyl hydrogen and the lone pair of the ammonia nitrogen. The position and
intensity distribution of the calculated NH and OH modes for the minimum-energy gauche form at HF/6-31G level have better
correlation with the experimental results compared to other calculated ground state equilibrium conformers. These results
lead to the conclusion that the minimum energy gauche form of the cluster is populated in the jet-cooled condition. |
| |
Keywords: | Benzyl alcohol-ammonia cluster IR-UV double resonance ab-initio calculations jet-cooled molecular beams |
本文献已被 SpringerLink 等数据库收录! |