Main field of study: 011200 Physics
Area of specialization: Theoretical and Applied Spectroscopy of Molecular Systems
Department of Molecular Spectroscopy
Scientific advisor: Docent K.S. Rutkowski
Reviewer: Docent S.M. Melikova

FTIR studies of the hydrogen bond with participation of CH donors in the gas phase
A.V. Linok

In the frame of qualification work for master of physics degree, the gas phase Cl3CH…OC(CH3)2 and  Cl3CD…N(CH3)3 systems stabilized by Hydrogen bond were experimentally studied. There were determined the main spectroscopic parameters of the complexes: frequency of the band maximum, the band shift due to complex formation, the band width at half maximum, the first and second spectral moments.
With the help of quantum mechanics program in the quantum-chemical package GAUSSIAN, optimal structures of systems Cl3CH…OC(CH3)2 and  Cl3CD…N(CH3)3 were found. Geometric, spectroscopic and energy parameters of monomers and complexes were obtained. Analyzing the overall data, it was concluded that the system Cl3CD…N(CH3)3 can be attributed to the complexes with “red-shifting” H-bond, and the system  Cl3CH…OC(CH3)2 to the complexes with “blue-shifting” H-bond.
The work has been performed on the apparatus of the scientific research centrum of Saint-Petersburg State University “Geomodel”. 
The list of publications:
1.	International conference “H-Bond”: K.S. Rutkowski, S.M. Melikova, R.E. Asfin, O.V. Linok, B. Czarnik-Matusewicz, M. Rospenk “The gas phase infrared study of the hydrogen bonded chloroform…B and halothane…B complexes”.
2.	K.S. Rutkovski, S.M. Melikova, O.V. Linok, B. Czarnik-Matusewicz, M. Rospenk. Infrared spectroscopy and ab initio study of hydrogen bonded Cl3CD·N(CH3)3 complex in the gas phase// Spectrochimica Acta Part A 2014 (in press).