Vibrational Spectroscopic, 13C NMR, DFT Studies on Chlorofullerene (C60Cl6): A Potential Bioactive Agent

Abstract

Abstract. The present work comprises the systematic computational chemical findings on Chlorofullerene (C₆₀Cl₆). The molecular structure of C₆₀Cl₆ was optimized by density function theory (DFT)/B3LYP model of 6-31G(d,p) basis set using Gaussian 09 program. The infrared and Raman spectra were simulated and assigned for C₆₀Cl₆ molecule. Carbon – chlorine stretching vibrations are found to be in the range 150-900 cm^-1 and the chains are strongly affected with the radial vibrations of the carbon sphere. The optimized geometries at ground-state of the molecules are calculated without any geometrical restriction, except those enforced by symmetry and the molecules are found to be minima on their respective potential energy surfaces. The optimized structures have been subjected to Gauge including atomic orbital (GIAO), the chemical shielding tensors using B3LYP/6-31G(d,p) in solvent phase with the aim of calculating 13C chemical shift values with respect to trimethylsilane (TMS) as computational reference. Molecular acuteness and stability were investigated using the Frontier molecular orbitals (FMO) analysis. The molecular electrostatic potential (MEP) mapping provides a valuable information regarding the net electrostatic effect produced by net charge distribution of the molecule. Chlorofullerenes are considered to be promising compounds for the investigation of biological action which show pronounced anti-HIV action and low toxicity. Hence, these results set goal in scheming the biocompatible molecules which will be useful in the field of carbon nano medicine and drug delivery application.