Vibrational spectra and structure of CH3Cl:NO complex: IR matrix isolation and DFT study.
Infrared spectra of the CH(3)Cl:NO complex isolated in solid neon have been investigated. Most of the vibrational modes of the complex have been detected. The weak interaction between NO and CH(3)Cl in CH(3)Cl:NO is responsible for small shifts of the vibrational mode frequencies of both CH(3)Cl and NO molecules. The measured shifts range between -3.2 and + 3.8 cm(-1). On the basis of DFT calculations, different geometries have been explored for the complex, and it has been shown that the most stable structure is of C(1) symmetry. The calculated frequency shifts match well the experimental data.
Dozova
Nadia
N
Université Pierre et Marie Curie, CNRS UMR 7075/Ladir, Bâtiment F74, case 49, 4 place Jussieu, 75252 Paris, Cedex 05, France.
Krim
Lahouari
L
Alikhani
M Esmaïl
ME
Lacome
Nelly
N