Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

[Display omitted] •Energies of different possible conformer were determined for 3,5DNSA.•A detailed interpretation of Infrared and Raman spectra of 3,5DNSA were reported.•NBO, HOMO and LUMO analysis were also performed by DFT approach. In this work we analyzed the vibrational spectra of 3,5-dinitros...

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Bibliographic Details
Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2015-02, Vol.136, p.1107-1118
Main Authors: Sebastian, S., Sylvestre, S., Jayabharathi, J., Ayyapan, S., Amalanathan, M., Oudayakumar, K., Herman, Ignatius A.
Format: Article
Language:English
Subjects:
3,5-Dinitrosalicylic acid
Conformational stability
MEP
NBO
TD-DFT
Vibrational spectra
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Summary:[Display omitted] •Energies of different possible conformer were determined for 3,5DNSA.•A detailed interpretation of Infrared and Raman spectra of 3,5DNSA were reported.•NBO, HOMO and LUMO analysis were also performed by DFT approach. In this work we analyzed the vibrational spectra of 3,5-dinitrosalicylic acid (3,5DNSA) molecule. The total energy of eight possible conformers can be calculated by Density Functional Theory with 6-31G(d,p) as basis set to find the most stable conformer. Computational result identify the most stable conformer of 3,5DNSA is C6. The assignments of the vibrational spectra have been carried out by computing Total Energy Distribution (TED). The molecular geometry, second order perturbation energies and Electron Density (ED) transfer from filled lone pairs of Lewis base to unfilled Lewis acid sites for 3,5-DNSA molecular analyzed on the basis of Natural Bond Orbital (NBO) analysis. The formation of inter and intramolecular hydrogen bonding between OH and COOH group gave the evidence for the formation of dimer formation for 3,5-DNSA molecule. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra.
ISSN:1386-1425
DOI:10.1016/j.saa.2014.09.135