K. Egashira et al., Structural characterization of 9-cyanoanthracene-water by rotational coherence spectroscopy, CHEM P LETT, 334(4-6), 2001, pp. 285-292
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.