Document Type

Article

Journal/Book Title

The Journal of Chemical Physics

Publication Date

8-17-2020

Publisher

AIP Publishing LLC

Volume

153

Issue

7

First Page

074304-1

Last Page

074304-9

Abstract

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 above the Tr atom in the monomer. The triel bond strength of the Al and Ga complexes increases along with the electronegativity of the R substituent but is largest for R=H when Tr=B. Electrostatics play the largest role in the stronger triel bonds, but dispersion makes an outsized contribution for the weakest such bonds.

Comments

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Yang, Qingqing, Chi, Zongqing, Li, Qingzhong and Steve, Scheiner. "Effect of Carbon Hybridization in C—F Bond as an Electron Donor in Triel Bonds." The Journal of Chemical Physics, vol. 153, no. 7, 2020, pp. 074304-1-074304-9. https://doi.org/10.1063/5.0018950 and may be found at https://doi.org/10.1063/5.0018950.

Available for download on Tuesday, August 17, 2021

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