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Density Functional Theory , Comparative Vibrational Spectroscopic Studies , NBO , HOMO – LUMO Analyses and Thermodynamic Functions of 3 , 5 Dihydroxynaphthalene-2-carboxylicacid
| Content Provider | Semantic Scholar |
|---|---|
| Author | Raja, B. Balachandran, Vinitha Narayana, B. Revathi, B. |
| Copyright Year | 2016 |
| Abstract | Fourier transform infrared and Fourier transform Raman spectra of 3, 5 dihydroxynaphthalene-2-carboxylicacidwere recorded in the regions 4000–450 cm −1 and 3500–100cm −1 , respectively in the solid phase. The vibrational frequencies were calculated by density functional B3LYP methods with ccPVDZ and 6-31+G(d) basis sets, using Gaussian 09W program package. A detailed interpretation of the infrared and Raman spectra of 3, 5 dihydroxynaphthalene-2-carboxylicacid is reported. The thermodynamic functions of the title compound were also studied by the above methods and the basis set. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The HOMO and LUMO energy gap reflects the chemical activity of the molecule. The observed and calculated wave numbers are found to be in good agreement. © 2016 Elixir all rights reserved. Elixir Vib. Spec. 91 (2016) 38577-38585 Vibrational Spectroscopy Available online at www.elixirpublishers.com (Elixir International Journal) B. Raja et al./ Elixir Vib. Spec. 91 (2016) 38577-38585 38578 Computational details Analysis of molecular geometry optimizations, energy, and vibrational frequencies was carried out with the Gaussian 09 software package [6] at the DFT (B3LYP) levels supplemented with the standard ccPVDZ and 6-31+G(d)basis sets. Cartesian representation of the theoretical force constants has been computed at optimized geometry. Vibrational Modes were assigned by means of visual inspection using the GAUSSVIEW [7] program. Data revealed that DFT calculations using a basis set incorporating polarized functions yielded results that are in better agreement with the experimental data. For the plots of simulated IR and Raman spectra, pure Lorentzian band shapes were used with a band width of ±1 cm −1 . Prediction of Raman intensities was carried out by the following procedure. The Raman activities (Si) calculated by the Gaussian 09 program were converted to relative Raman intensities (Ii) using the following relationship derived from the basic theory of scattering. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.elixirpublishers.com/articles/1456554646_91%20(2016)%2038577-38585.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
