Interpretation of IR spectra of triphenyl-phosphie based on molecular modeling
Ivlieva-Peretokina I.V., Babkov L. M., Department of Physics, Saratov State University, Saratov, Russia,
Davydova N.A., Institute of Physics, Nat. Acad. of Sci. of Ukraine, Kiev, Ukraine
Abstract
The IR spectra of triphenyl phosphite (TPhPh) measured at different phase states. Simulation of geometrical structure and IR spectra of the most stable conformers and dimer was performed by DFT method B3LYP / 6-31G(d) using the GAUSSIAN 03. The IR spectra were fully interpreted. Observed IR spectra of glass, glassial and liquid phases are superposition of conformers and H-complexes with weak hydrogen bond.
Speaker
Ivlieva-Peretokina I.V.
Department of Physics, Saratov State University
Russia
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