Theoretical study of structure, stability and infrared spectra of CH3X-SO3 (X = F, Cl, Br) complexes.
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.
Solimannejad
Mohammad
M
Quantum Chemistry Group, Department of Chemistry, Arak University, 38156-879 Arak, Iran. m-solimannejad@araku.ac.ir
Tahmassebi
Daryoush
D
Esmaïl Alikhani
Mohammad
M
D001965:Bromides / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry*; D005459:Fluorides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008962:Models, Theoretical; D013055:Spectrophotometry, Infrared; D013461:Sulfur Oxides / Q000737:chemistry
D001965:Bromides; D002712:Chlorides; D013461:Sulfur Oxides; C011118:sulfur trioxide; D005459:Fluorides