Experimental IR and Raman Spectroscopy and DFT Methods Based Material Characterization and Data Analysis of 2- Nitrophenol

Abstract

Vibrational characteristics of 2-nitrophenol have been investigated using experimental IR and Raman data and computational data using DFT method employing the 6-311++G** basis set available on Gaussian-09 software for the most stableconformer C-1. Complete vibrational assignments of the experimental IR and Raman bands have been proposed in light of the results obtained from the DFT computations and the PEDs computed using GAR2PED software. The optimized geometrical parameters suggest that the overall symmetry of the most stablemolecule is Cs. The molecule is expected to have three conformers. In the present article all the characterizations and the analyses of the lowest energy conformer of 2-NP have been studied. The charge transfer occurring in the molecule has been shown by HOMO-LUMO energy orbitals the energy gap of HOMO LUMO orbitals have been found 4.03eV. The mappings of electron density iso-surface with the electrostatic potential (ESP), has been carried out to get the information about the size, shape, charge density distribution and site of chemical reactivity of 2-NP. Current density and magnetic shielding of C-1 have been investigated. Some essential thermo molecular characteristics, namely, enthalpy, Gibb's free energy, thermal energy, entropy, heat capacity, internal energy and the partition functions of the molecule have also been analyzed.