Experimental and theoretical studies of the conformational structures of the mixed clusters of 1-cyanonaphthalene with water

摘要

A concerted experimental (mass-selective,double-resonance laser spectroscopic technique) and theoretical (correlated quantum chemistry calculation) study of hydrogen-bonded clusters of 1-cyanonaphthalene (CNN) with water has been carried out to probe geometrical structures of the conformational isomers.The structures of the two low-energy conformers of CNN-H_2O and CNN-(H_2O)_2,calculated at the MP2/cc-pVDZ level of theory,are consistent with the mass-selective infrared-ultraviolet double-resonance spectra and the partially resolved rotational band contours of the S_1<- S_0 origin bands.The facile loss of a neutral water molecule from the cluster ion of CNN-(H_2O)_2,relative to that of CNN-H_2O,is in accord with the proposed structures of the clusters.