NEUTRAL BENZ [A] PYRENE AND ITS RADICAL ION IN SOLID FILMS BY INFRARED SPECTROSCOPY Page No: 833-838

Md Naziruddin Khan and AS Al Dwayyan

Keywords: FTIR, PAH, wax films, DFT.

Abstract: The infrared spectra in the region 2000-400 cm-1of benz [a] pyrene (C20H12) molecule and its radical ion doped in wax film are being discussed here. The harmonic frequencies and relative intensities of benz[a]pyrene molecule and cation obtained experimentally are compared to theoretically calculated values by density functional theory (DFT). The matrix effect, presence of some additional bands in wax film compared to Ar matrix spectra and the shifting of bands in the spectrum of cation are explicitly discussed. Excellent agreement in the spectral positions and strengths among experimental, DFT and in Ar matrix are observed



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