Biochemistry & Pharmacology: Open Access
Open Access

Dixit V

Publications

• Research Article
  Experimental IR and Raman Spectroscopy and DFT Methods Based Material Characterization and Data Analysis of 2- Nitrophenol
  Author(s): Dixit V and Yadav RADixit V and Yadav RA
  
  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 .. View More»
  DOI: 10.4172/2167-0501.1000183

  Abstract PDF

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