Abstract
The results of quantum-chemical calculations of the bond orders in the sulfolane molecule during the substitution of hydrogen atoms for fluorine atoms are presented. The change in the bond parameters were estimated. Quantum chemical calculations were performed using the Gaussian09 software package. The optimization procedure and the calculation of the vibrational problem were performed using the TPSS/aug-cc-pVTZ method. Analysis of wave functions and calculation of bond orders by “fuzzy’ method were performed in MultiWFN software package. The objects of study were sulfolane, monosubstituted and disubstituted fluorosulfolanes. A total of 15 structures. The nature of the change in bond orders shows the influence of the position of substituents on bond strength. It has been established that the substitution of hydrogen atoms for fluorine atoms has the greatest influence on the order of the C–S bond, reducing it, and the smallest on the S=O bond. This work was performed as part of a Government Order to Ufa Institute of Chemistry of the Russian Academy of Sciences by the Ministry of Science and Higher Education of the Russian Federation (Theme No. AAAA-A17-117011910031-7). Figure 1
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