Theoretical study of structure, stability and infrared spectra of CH3X-SO3 (X = F, Cl, Br) complexes |
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Authors: | Solimannejad Mohammad Tahmassebi Daryoush Esmaïl Alikhani Mohammad |
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Institution: | Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak, Iran. m-solimannejad@araku.ac.ir |
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Abstract: | Ab initio computational study of the electronic structure and infrared spectra of donor-acceptor complexes formed between SO3 and CH3X (X = F, Cl, Br) molecules was carried out at the MP2(full)/6-31G(d) level of theory. The calculated complexation energy at G2MP2 level shows that stability of complexes decrease, as CH3Cl-SO3 > CH3Br-SO3 > CH3F-SO3. The NBO partitioning scheme show that the lengthening of the C-F, C-Cl, and C-Br bond lengths, upon complexation, is due to an decreasing "s" character in these bonds. |
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