Triply-bonded indiumphosphorus molecules: theoretical designs and characterization

Abstract

The effect of substitution on the potential energy surfaces of triple-bonded RIn^PR (R ¼ F, OH, H, CH 3 , SiH 3 , NHC, SiMe(SitBu 3 ) 2 and SiiPrDis 2 ) species was investigated, using the density functional theory (i.e., M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B97-D3/LANL2DZ+dp). The theoretical results suggest all of the triple-bonded RIn^PR molecules prefer to adopt a bent form with an angle (:In-P-R) of about 90. Present theoretical evidence suggests only the bulkier substituents, in particular for the strong donating groups (such as the NHC group), can greatly stabilize the In^P triple bond. In addition, bonding analyses demonstrate the bonding character of such triple-bonded RIn^PR compounds should be represented as . That is to say, the In^P triple bond contains one traditional s bond, one traditional p bond, and one donor-acceptor p bond. As a consequence, the theoretical findings strongly suggest the In^P triple bond in acetylene analogues (RIn^PR) should be very weak.

New Cap-Holed AlP, GaP, and InP Nanotubes

“…The Al–P bond lengths are similar to those of the zigzag AlPNTs reported in the literature. ,,,, Finally, the In–P bond length is of the order of 2.49–2.55 Ȧ, which are values similar to 2.541 Ȧ, as reported for the pure InP structure. , Douglas and Theopold reported an experimental value of 2.62 Ȧ corresponding to the In–P single bond in an In 2 P 2 cluster with square geometry. Ming-Der Su et al have suggested a triple In–P bond with lengths between 2.3 and 2.46 Ȧ as determined computationally. It may be stated that the In–P bonds in the (5,5) ch -InPNT display single bond characteristics.…”

“… 69 , 70 Douglas and Theopold 71 reported an experimental value of 2.62 Ȧ corresponding to the In–P single bond in an In 2 P 2 71 cluster with square geometry. Ming-Der Su et al 72 have suggested a triple In–P bond with lengths between 2.3 and 2.46 Ȧ as determined computationally. It may be stated that the In–P bonds in the (5,5) ch -InPNT display single bond characteristics.…”