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A Study on the Effect of Hydrogen Bonding, Molecular Structure, Nmr, Homo, Lumoand Vibrational Analysis of 3-Fluoro-P-Anisaldehyde by Density Functional Theory
Current Issue
Volume 2, 2015
Issue 3 (May)
Pages: 12-26   |   Vol. 2, No. 3, May 2015   |   Follow on         
Paper in PDF Downloads: 44   Since Sep. 19, 2015 Views: 951   Since Sep. 19, 2015
Authors
[1]
N. Jayamani, Department of Physics, Vivekanandha College of Arts and Sciences for Women (Autonomous), Namakkal, India.
[2]
J. Tamilkani, Department of Physics, Vivekanandha College of Arts and Sciences for Women (Autonomous), Namakkal, India.
[3]
V. Devi, Department of Physics, Vivekanandha College of Arts and Sciences for Women (Autonomous), Namakkal, India.
Abstract
Vibrational spectral analysis was carried out for 3-Fluoro-p-anisaldehyde (FPA) by using the FTIR and FT-Raman spectroscopy in the range of 4000cm-1 -400cm-1 and 4000cm-1 -50cm-1 respectively. The theoretical computational density functional theory (DFT/B3LYP) was performed at 6-31G* level to drive equilibrium geometry, vibrational wavenumbers, infrared intensities and Raman scattering activities. The Quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELOMO), energy gap (∆E), chemical potential (Pi), global hardness (η) and the softness (σ) were calculated. The theoretical electronic absorption spectra have been calculated by using CIS method. 1H and 13C Nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by using gauge invariant atomic orbital (GIAO) method. The total atomic charges, natural charges and thermodynamic parameters were also calculated. In addition, the molecular electrostatic potential (MESP) contour/surface has been carried out at the DFT level. As expected, the results show the greater stability and stronger hydrogen bond between fluorine and methoxy group.
Keywords
3-Fluoro- P-Anisaldehyde, DFT, Vibrational Spectra, HOMO-LUMO
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