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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
Synthesis and characterization of an anticoagulant 4-hydroxy-1-thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO-LUMO analysis
Journal of Molecular Structure, Volume 1037, Year 2013
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Description
Experimental and theoretical investigations on the molecular structural, electronic and the vibrational characteristics of 4-hydroxy-1-thiocoumarin are presented. Conformational analysis was carried out to obtain the more stable configuration of the compound. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G(d,p), 6-31G(d,p), cc-pVTZ basic sets and B3PW91 method with 6-311++G(d,p) basis set and are compared with FTIR and FT-Raman spectral data recorded in the region of 4000-400 and 4000-100 cm -1, respectively. The total electron density and molecular electrostatic potential surfaces of the molecule were constructed to display electrostatic potential (electron + nuclei) distribution. The electronic properties HOMO and LUMO energies were measured. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated by using the Gauge-Independent Atomic Orbital (GIAO) method and analyzed. The picture of localized bonds and lone pairs, stabilization energy of the delocalization of electrons, the charge and hybridisation of the atoms of 4-hydroxy-1-thiocoumarin were clearly explained by NBO analysis. © 2013 Elsevier B.V. All rights reserved.
Authors & Co-Authors
Arjunan, V.
India, Pondicherry
Kanchi Mamunivar Centre for Post-graduate Studies
Santhanam, R.
India, Coimbatore
Bharathiar University
Sakiladevi, S.
India, Coimbatore
Bharathiar University
Marchewka, M. K.
Poland, Wroclaw
Instytut Niskich Temperatur I Badań Strukturalnych Pan
Mohan, Sriramulu
Ethiopia, Awassa
Hawassa University
Statistics
Citations: 47
Authors: 5
Affiliations: 4
Identifiers
Doi:
10.1016/j.molstruc.2013.01.014
Research Areas
Cancer