Structures of carbazole-(H2O)(n) (n=1-3) clusters studied by IR dip spectroscopy and a quantum chemical calculation

Authors
Sakai, M Daigoku, K Ishiuchi, S Saeki, M Hashimoto, K Fujii, M
Citation
M. Sakai et al., Structures of carbazole-(H2O)(n) (n=1-3) clusters studied by IR dip spectroscopy and a quantum chemical calculation, J PHYS CH A, 105(38), 2001, pp. 8651-8657
Citations number
64
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
38
Year of publication
2001
Pages
8651 - 8657
Database
ISI
SICI code
1089-5639(20010927)105:38<8651:SOC(CS>2.0.ZU;2-X
Abstract
The IR spectra of carbazole and carbazole-(H2O)(n) (n = 1-3) clusters in a supersonic jet have been measured by IR dip spectroscopy. The spectra show clear vibrational structures of both the monomer and the clusters in the 29 00-3800 cm(-1) frequency region. The observed vibrational bands are assigne d to the NH stretch of carbazole and the OH stretches of H2O molecules in t he clusters. The geometries and IR spectra of carbazole(H2O)(n) clusters we re calculated at the HF/6-31G and B3LYP/6-31++G(d,p) levels. From a compari son of the observed and calculated IR spectra, the structures of the cluste r have been determined.