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

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DOIResolve DOI: http://doi.org/10.1063/1.2141614
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TypeArticle
Journal titleThe Journal Of Chemical Physics
ISSN0021-9606
Volume123
Issue24
Pages244307–; # of pages: 1
AbstractA 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-H2O and CNN-(H2O)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 S1 <-- S0 origin bands. The facile loss of a neutral water molecule from the cluster ion of CNN-(H2O)2, relative to that of CNN-H2O, is in accord with the proposed structures of the clusters.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
Identifier10012680
NPARC number12338979
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Record identifier23d7e633-b54d-467e-88fb-a940a6472392
Record created2009-09-11
Record modified2016-05-09
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