Abstract

R. Renjith¹, J. B. Bhagysree³, Rajeev. T. Ulahannan¹, Hema Tresa Varghese² and C. Yohannan Panicker¹ 

The IR and Raman spectra of the title compound have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian09 software package. Calculations were performed by HF and DFT levels using the standard 6-31G* basis sets. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported.

DFT; pyrrole; hyperpolarizability

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