Molecular Modeling and Spectroscopic Studies of Benzothiazole
Joint Authors
Kannappan, V.
Sathyanarayanmoorthi, V.
Karunathan, R.
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-10-31
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
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 σ* and π* antibonding orbital and second-order delocalization energies E(2) 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.
American Psychological Association (APA)
Sathyanarayanmoorthi, V.& Karunathan, R.& Kannappan, V.. 2013. Molecular Modeling and Spectroscopic Studies of Benzothiazole. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-14.
https://search.emarefa.net/detail/BIM-458100
Modern Language Association (MLA)
Sathyanarayanmoorthi, V.…[et al.]. Molecular Modeling and Spectroscopic Studies of Benzothiazole. Journal of Chemistry No. 2013 (2013), pp.1-14.
https://search.emarefa.net/detail/BIM-458100
American Medical Association (AMA)
Sathyanarayanmoorthi, V.& Karunathan, R.& Kannappan, V.. Molecular Modeling and Spectroscopic Studies of Benzothiazole. Journal of Chemistry. 2013. Vol. 2013, no. 2013, pp.1-14.
https://search.emarefa.net/detail/BIM-458100
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-458100