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Full-Text Articles in Chemistry
Effect Of Carbon Hybridization In C—F Bond As An Electron Donor In Triel Bonds, Qingqing Yang, Zongqing Chi, Qingzhong Li, Steve Scheiner
Effect Of Carbon Hybridization In C—F Bond As An Electron Donor In Triel Bonds, Qingqing Yang, Zongqing Chi, Qingzhong Li, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The ability of the F atom of HC≡CF, H2C=CHF and H3CCH2F to serve as an electron donor to the triel (Tr) atom of TrR3 in the context of a triel bond is assessed by ab initio calculations. The triel bond formed by Csp3—F is strongest, as high as 30 kcal/mol, followed by Csp2—F, and then by Csp—F whose triel bonds can be as small as 1 kcal/mol. The noncovalent bond strength diminishes in the order Tr = Al > Ga > B, consistent with the intensity of the π-hole …