Vibrational Spectra and Structure of CH3Cl:NO Complex: IR Matrix Isolation and DFT Study

Autor:	Nelly Lacome, Lahouari Krim, Nadia Dozova, M. Esmail Alikhani
Rok vydání:	2005
Předmět:	Neon Chemistry Molecular vibration Analytical chemistry Matrix isolation Molecule Infrared spectroscopy Physical chemistry chemistry.chemical_element Physical and Theoretical Chemistry Weak interaction Vibrational spectra
Zdroj:	The Journal of Physical Chemistry A. 109:10880-10885
ISSN:	1520-5215 1089-5639
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f161f0820e83940211819d57d8a044be https://doi.org/10.1021/jp053894o Zobrazit plný text záznamu