화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.109, No.48, 10880-10885, 2005
Vibrational spectra and structure of CH3Cl : NO complex: IR matrix isolation and DFT study
Infrared spectra of the CH3Cl: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 CH3Cl in CH3Cl:NO is responsible for small shifts of the vibrational mode frequencies of both CH3Cl 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, symmetry. The calculated frequency shifts match well the experimental data.