Simulation of FT-IR and FT-Raman Spectra Based on Scaled DFT Calculations, Vibrational Assignments, Hyperpolarizability, NMR Chemical Shifts and Homo-Lumo Analysis of 1-Chloro-4-Nitrobenzene
Journal Title: International Journal for Research in Applied Science and Engineering Technology (IJRASET) - Year 2016, Vol 4, Issue 8
Abstract
This work deals with the vibrational spectroscopy of 1-chloro-4-nitrobenzene (1C4NB) by means of quantum chemical calculations. The solid phase FT-IR and FT-Raman spectra of 1-chloro-4-nitrobenzene (1C4NB) have been recorded in the regions 4000–400 and 3500-50 cm−1 respectively. The fundamental vibrational frequencies and intensities of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311+G(d.p) method and frequencies were scaled using various scale factors. Simulation of infrared and Raman spectra utilizing the results of these calculations led to excellent overall agreement with the observed spectral patterns. The SQM approach applying selective scaling of the DFT force field was shown to be superior to the uniform scaling method in its ability to allow for making modifications in the band assignment, resulting in more accurate simulation of FT-IR and FT-Raman Spectra. The 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method. The theoretical and experimental UV–VIS spectra of 1-chloro-4-nitrobenzene (1C4NB) were recorded and compared and the electronic properties, such as HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energies were performed by time-dependent DFT (TD-DFT) approach. Information about the size, shape and charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with Molecular Electro Static Potential (MESP).The dipole moment , polarizability, first order hyperpolarizability and mullikkan atomic charges of the title molecule were computed using DFT calculations. In addition Chemical reactivity and thermodynamic properties of 1C4NB at different temperatures were also computed.
Authors and Affiliations
S. Seshadri, Rasheed. M P
Keywords
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