Triple-Bonded Boron?Phosphorus Molecule: Is That Possible?

ABSTRACT: The effect of substitution on the potential energy surfaces of RB?PR (R = H, F, OH, SiH3, and CH3) is studied using density functional theories (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP, and B3LYP/LANL2DZ+dp). There is significant theoretical evidence that RB?PR compounds with smaller substituents are fleeting intermediates, so they would be difficult to be detected experimentally. These theoretical studies using the M06-2X/Def2-TZVP method demonstrate that only the triply bonded R'B?PR' molecules bearing sterically bulky groups (R' = Tbt (=C6H2-2,4,6-{CH(SiMe3)2}3), SiMe(SitBu3)2, Ar* (=C6H3-2,6-(C6H2-2,4,6-i-Pr3)2), and SiiPrDis2) are significantly stabilized and can be isolated experimentally. Using the simple valence-electron bonding model and some sophisticated theories, the bonding character of R'B?PR' should be viewed as R'BI PR'. The present theoretical observations indicate that both the electronic and the steric effect of bulkier substituent ligands play a key role in making triply bonded R'B?PR' species synthetically accessible and isolable in a stable form.

SUBMITTER: Lu JS 

PROVIDER: S-EPMC6641486 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature