Vibrational Spectra and Natural Bond Orbital Analysis of Temozolomide Acid

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The structural and spectroscopic analysis of Temozolomide acid (TMZA) have been performed using computation technique. The DFT computation of TMZA was done using Gaussian '09 program package using B3LYP method with the 6-311G(D,P) basis set, which has been successfully applied in order to derive the optimized geometry and vibrational wavenumber of the normal modes. Vibrational spectroscopy is an efficient tool for the charecterization of bioactive materials. This work focuses on the spectral investigation using FT-Raman and IR spectra along with the density functional theory (DFT) calculations. The hydrogen bonding interaction is well demonstrated by the natural bond orbital (NBO) analysis. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated.



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