Theoretical study of the nuO-H IR spectra for the hydrogen bond dimers from the polarized spectra of glutaric and 1-naphthoic acid crystals: Fermi resonances effects.
A full quantum theoretical model is proposed to study the nu(O-H) experimental IR line shapes of polarized crystalline glutaric and 1-naphthoic acid dimer crystals at room and liquid nitrogen temperatures. This work is an application of a previous model [M. E-A. Benmalti, D. Chamma, P. Blaise, and O. Henri-Rousseau, J. Mol. Struct. 785 (2006) 27-31] by accounting for Fermi resonances. The approach is dealing with the strong anharmonic coupling, Davydov coupling, multiple Fermi resonances between the first harmonics of some bending modes and the first excited state of the symmetric combination of the two nu(O-H) modes and the quantum direct and indirect relaxation. Numerical results show that mixing of all these effects allows to reproduce satisfactorily the main features of the experimental IR line shapes of crystalline hydrogenated and deuterated glutaric and 1-naphthoic acid crystals and are expected to provide efficient of Fermi resonances effects.
Benmalti
Mohamed El Amine
Mel A
Laboratoire de Chimie-Physique Macroléculaire, Université d'Oran Es-Sénia, 31000 Oran, Algeria. malti23@yahoo.fr
Krallafa
Abdelghani
A
Rekik
Najeh
N
Belhakem
Mostefa
M
D002264:Carboxylic Acids / Q000737:chemistry* / Q000378:metabolism; D003460:Crystallization; D019281:Dimerization; D005977:Glutarates / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008954:Models, Biological; D008962:Models, Theoretical; D009281:Naphthalenes / Q000737:chemistry* / Q000378:metabolism; D013055:Spectrophotometry, Infrared / Q000379:methods
D002264:Carboxylic Acids; D005977:Glutarates; D009281:Naphthalenes; C085312:1-naphthoic acid; C035736:glutaric acid