Structural characterization of 9-cyanoanthracene-water by rotational coherence spectroscopy

Citation
K. Egashira et al., Structural characterization of 9-cyanoanthracene-water by rotational coherence spectroscopy, CHEM P LETT, 334(4-6), 2001, pp. 285-292
Citations number
35
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
0009-2614 → ACNP
Volume
334
Issue
4-6
Year of publication
2001
Pages
285 - 292
Database
ISI
SICI code
0009-2614(20010209)334:4-6<285:SCO9BR>2.0.ZU;2-5
Abstract
Rotational coherence spectroscopy (RCS) has been applied to determine the r otational constants of the two isotopic species of the 9-cyanoanthracene (C NA)-water complex, CNA-H2O, and CNA-D2O. To support the experimental observ ation, DFT calculations at the B3LYP/6-31G(d,p) level have been also perfor med to identify several stable conformations. The structure of the complex is found to be such that water is hydrogen-bonded to the pi -electrons of t he cyano group of CNA. Geometrical parameters consistent with the experimen tal results are evaluated. (C) 2001 Elsevier Science B.V. All rights reserv ed.