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