Molecular Modeling and Spectroscopic Studies of Benzothiazole
The Fourier Transform (FT) infrared and FT-Raman spectra of benzothiazole (BT) have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated by ab initio and density functional theory (DFT) methods. The assignments of the vib...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/258519 |
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| author | V. Sathyanarayanmoorthi R. Karunathan V. Kannappan |
| author_facet | V. Sathyanarayanmoorthi R. Karunathan V. Kannappan |
| author_sort | V. Sathyanarayanmoorthi |
| collection | DOAJ |
| description | The Fourier Transform (FT) infrared and FT-Raman spectra of benzothiazole (BT) have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated by ab initio and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out. The computed optimized geometric bond lengths and bond angles show good agreement with experimental data of the title compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule. Stability of the molecule due to conjugative interactions arising from charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that the electron density (ED) in the and antibonding orbital and second-order delocalization energies confirm the occurrence of intramolecular charge transfer (ICT). The calculated results were applied to simulate infrared and Raman spectra BT which show good agreement with recorded spectra. |
| format | Article |
| id | doaj-art-511433e9592042d68f14ff445cc075f8 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-511433e9592042d68f14ff445cc075f82025-02-03T01:12:33ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/258519258519Molecular Modeling and Spectroscopic Studies of BenzothiazoleV. Sathyanarayanmoorthi0R. Karunathan1V. Kannappan2PG and Research Department of Physics, PSG College of Arts and Science, Coimbatore 641 014, IndiaPG and Research Department of Physics, PSG College of Arts and Science, Coimbatore 641 014, IndiaPG and Research Department of Chemistry, Presidency College, Chennai 600 005, IndiaThe Fourier Transform (FT) infrared and FT-Raman spectra of benzothiazole (BT) have been recorded and analyzed. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated by ab initio and density functional theory (DFT) methods. The assignments of the vibrational spectra have been carried out. The computed optimized geometric bond lengths and bond angles show good agreement with experimental data of the title compound. The calculated HOMO and LUMO energies indicate that charge transfer occurs within the molecule. Stability of the molecule due to conjugative interactions arising from charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that the electron density (ED) in the and antibonding orbital and second-order delocalization energies confirm the occurrence of intramolecular charge transfer (ICT). The calculated results were applied to simulate infrared and Raman spectra BT which show good agreement with recorded spectra.http://dx.doi.org/10.1155/2013/258519 |
| spellingShingle | V. Sathyanarayanmoorthi R. Karunathan V. Kannappan Molecular Modeling and Spectroscopic Studies of Benzothiazole Journal of Chemistry |
| title | Molecular Modeling and Spectroscopic Studies of Benzothiazole |
| title_full | Molecular Modeling and Spectroscopic Studies of Benzothiazole |
| title_fullStr | Molecular Modeling and Spectroscopic Studies of Benzothiazole |
| title_full_unstemmed | Molecular Modeling and Spectroscopic Studies of Benzothiazole |
| title_short | Molecular Modeling and Spectroscopic Studies of Benzothiazole |
| title_sort | molecular modeling and spectroscopic studies of benzothiazole |
| url | http://dx.doi.org/10.1155/2013/258519 |
| work_keys_str_mv | AT vsathyanarayanmoorthi molecularmodelingandspectroscopicstudiesofbenzothiazole AT rkarunathan molecularmodelingandspectroscopicstudiesofbenzothiazole AT vkannappan molecularmodelingandspectroscopicstudiesofbenzothiazole |