Molecular structure and vibrational assignment of α‐chloro acetylacetone: A density functional theory study |
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| Authors: | A F Jalbout M Ali Naseri M Fazli H Raissi M Rezaei A Nowroozi A de Leon |
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| Institution: | 1. Instituto de Química, Universidad Nacional Autónoma de México, México DF;2. Chemistry Department, Semnan University, Semnan, Iran;3. Chemistry Department, Birjand University, Birjand, Iran;4. Chemistry Department, Sistan and Balouchestan University, Zahedan, Iran;5. Instituto de Nucleares, Universidad Nacional Autónoma de México, México DF |
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| Abstract: | The intramolecular hydrogen bond, molecular structure, and vibrational frequencies of α‐chloro acetylacetone have been investigated. Fourier transform infrared and Fourier transform Raman spectra of this compound and its deuterated analogue were recorded in the regions 400–4,000 cm?1 and 50–4,000 cm?1, respectively. Rigorous normal coordinate analysis has been performed at the B3LYP/6‐311++G** level of theory for purposes of comparison. The complete vibrational assignment for TFAA has been made on the basis of the calculated potential energy distribution. We also applied the atoms in molecules theory and natural bond orbital method for the analysis of the hydrogen bond in α‐Chloro acetylacetone and acetylacetone. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | intramolecular hydrogen bond α ‐chloro acetylacetone vibrational spectra AIM NBO |
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