Regioselectivity in the Addition of Nucleophilic Reagents to 1-Alkylthio-2-polyfluoroalkylacetylenes |
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| Authors: | Kapustin E G Bzhezovskii V M Musyanovich R Ya Shermolovich Yu G |
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| Institution: | (1) Institute of Organic Chemistry, National Academy of Sciences of Ukraine, 5 Murmanskaya ul., Kiev, 02094, Ukraine |
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| Abstract: | Calculations for HC CH, HCCCF3, and H3CSCCCF3 were carried out using the MP2(f)/6-31G(d) nonempiric quantum-chemical method. The electronic structure and charge density distribution were examined using natural bond orbitals and the results account for the differences in the direction of nucleophilic attack of the triple bond in HCCCF3 and H3CSCCCF3. |
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