理論および計算科学ジャーナル
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概要

Experimental [FT-IR and FT-Raman] Analysis and Theoretical [IR, Raman, NMR and UV-Visible] Investigation on Propylbenzene

S Xavier S Ramalingam and S Periandy

In the present methodical study, FT-IR, FT-Raman and NMR spectra of the Propylbenzene were recorded and the fundamental vibrational frequencies were tabulated and assigned. The Gaussian hybrid computational calculations were carried out by HF and DFT (B3LYP and B3PW91) methods with 6-311+G(d,p) and 6-311++G(d,p) basis sets and the corresponding results were compared with experimental values. The change of chemical environment of present compound due to the addition of Ethyl and methyl chain was studied. Moreover, 13C NMR and 1H NMR were calculated by using the gauge independent atomic orbital (GIAO) method with B3LYP methods and the 6-311++G(d,p) basis set and their spectra were simulated and the chemical shifts related to TMS were compared. A study on the electronic and optical properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, were performed by HF and DFT methods. The calculated HOMO and LUMO energies (kubo gap) were displayed in the figures which show that the occurring of charge transformation within the molecule. Besides frontier molecular orbitals (FMO), molecular electrostatic potential (MEP) was performed. NLO properties related to Polarizability and hyperpolarizability was also discussed. The local reactivity of the molecule has been studied using Fukui function.