Theoretical study of molecular and electronic structure of 2‐Se‐(2‐methyl‐2‐propenyl)‐1‐benzoic acid |
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| Authors: | Ali Jameel Hameed Abraham F Jalbout Bartosz Trzaskowski |
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| Institution: | 1. Department of Chemistry, College of Science, University of Basrah, Basrah, IraqDepartment of Chemistry, College of Science, University of Basrah, Basrah, Iraq;2. Department of Chemistry, NASA Astrobiology Institute, University of Arizona, Tucson, Arizona 85721, USA;3. Instituto de Quimica, Universidad Nacional Autonoma de Mexico, Mexico DF, Mexico |
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| Abstract: | A theoretical study of 2‐Se‐(2‐methyl‐2‐propenyl)‐1‐benzoic acid was carried out to investigate the molecular and electronic structure of this molecule, using the B3LYP density functional theory (DFT) method with the 6‐311+G** basis set. The optimized geometry of the molecule was obtained for the ortho, meta, and para isomers of the complex. In addition, the theoretical vibrational spectrum is presented, and thermal corrections in the limit of 100–1,000 K are discussed using the Shomate thermodynamic equations. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | selenium compounds chemopreventive agents density functional theory (DFT) vibrational spectrum |
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