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Structures and Vibrational Frequencies of 1,5-Dimethylnaphthalene and 2,6-Dimethylnaphthalene Based on Density Functional Theory Calculations
Current Issue
Volume 2, 2015
Issue 5 (October)
Pages: 81-98   |   Vol. 2, No. 5, October 2015   |   Follow on         
Paper in PDF Downloads: 56   Since Sep. 16, 2015 Views: 1789   Since Sep. 16, 2015
Authors
[1]
V. Krishnakumar, Department of Physics, Periyar University, Salem, Tamilnadu, India.
[2]
M. Kumar, Department of Physics, Government Arts College (Autonomous), Salem, Tamilnadu, India.
[3]
S. SivaKumar, Department of Physics, Government Arts College (Autonomous), Salem, Tamilnadu, India.
[4]
K. Mangaiarkkarasi, Department of Physics, Government Arts College (Autonomous), Salem, Tamilnadu, India.
[5]
N. Jayamani, Department of Physics, NKR Government Arts College (W), Namakkal, Tamilnadu, India.
Abstract
The FT-IR and FT-Raman spectra of 1,5-dimethylnaphthalene (15DMN) and 2,6-dimethylnaphthalene (26DMN) were recorded in the regions 4000-400 cm-1 and 4000-100 cm-1. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The obtained vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field. The infrared and Raman spectra were predicted from the calculated intensities. Comparison of simulated and experimental spectra explores important information about the ability of the computational method in describing the vibrational modes. Unambiguous vibrational assignments for all the fundamental frquencies were made using the total energy distribution (TED). Further, density functional theory (DFT) combined with quantum chemical calculations to determine the first-order hyperpolarizability.
Keywords
1,5-Dimethylnaphthalene and 2,6-Dimethylnaphthalene, DFT, FTIR, FT-Raman, Hyperpolarizability, HOMO-LUMO, Electronic Excitation
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