In this work, the structural and vibrational studies for the most stable conformer of the anticancer drug Bis-chloroethylnitrosourea (BCNU) or Carmustine have been carried out at the DFT/B3LYP/6-311++G(d,p) level using the Gaussian 09 software. It was predicted to exist predominantly in non-planar structure. The FT-IR (400–4000 cm-1), FT-Raman spectra (300–4000 cm-1) and UV-Vis spectra (200-400 nm) of BCNU were recorded and analyzed in light of the computed vibrational parameters using DFT (density functional theory) and the PEDs (Potential energy distribution) computed with the help of the GAR2PED software. The total and partial density of state and overlap population density of state diagrams analysis are presented for the BCNU molecule. Furthermore, molecular electrostatic potential, are performed. In addition to these, reduced density gradient of the BCNU molecule is performed and discussed. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The HOMO-LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The thermodynamic functions of the title compound have been performed by B3LYP/6-311+G(d,p). In addition, hyperpolarizability and molecular docking calculations were performed in order to find its role in non-linear optics and anticancer activity.
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