Association of frustrated phosphine-borane pairs in toluene: Molecular dynamics study
نویسندگان
چکیده
The MD simulations have been performed using the OPLS force-field [1]. The toluene and phosphine molecules have been treated as fully rigid bodies, whereas the borane molecule has been also parametrized for pyramidalization and aryl torsions. The functional form of the force-field consists of harmonic terms for bond stretching and angle bending, Fourier series for torsional energetics, and Coulomb plus 12-6 LennardJones potentials for the nonbonded interactions as shown by the following equations:
منابع مشابه
A Strategy to Control the Reactivation of Frustrated Lewis Pairs from Shelf-Stable Carbene Borane Complexes
N-Phosphine oxide substituted imidazolylidenes (PoxIms) have been synthesized and fully characterized. These species can undergo significant changes to the spatial environment surrounding their carbene center through rotation of the phosphine oxide moiety. Either classical Lewis adducts (CLAs) or frustrated Lewis pairs (FLPs) are thus formed with B(C6 F5 )3 depending on the orientation of the p...
متن کامل1,4-Addition reactions of frustrated Lewis pairs to 1,3-dienes.
Reactions of a frustrated Lewis pair composed of a sterically encumbered phosphine and borane are shown to react with 1,3-dienes to give the 1,4-addition products.
متن کاملDehydrogenation of amine-boranes with a frustrated Lewis pair.
Bulky tertiary phosphine/borane Lewis pairs P(t)Bu(3)/B(C(6)F(5))(3) react with amine-boranes to afford dehydrocoupling products and phosphonium borohydride salts.
متن کاملSilyl-migrations in frustrated Lewis pair chemistry: reactions of ((CH3)3Si)3P and B(C6F4H)3 with H2 and CO2.
The 1 : 1 mixture of tris(trimethylsilyl)phosphine and tris(2,3,5,6-tetrafluorophenyl)borane behaves as frustrated Lewis pair (FLP) and shows H(2) and sequential two-step double CO(2) activation with subsequent Me(3)Si group transfer.
متن کاملSynthesis and Lewis acidity of fluorophosphonium cations.
A series of fluorophosphonium salts, [R3PF][X] (R = alkyl or aryl; X = FB(C6F5)3, [B(C6F5)4]), have been prepared by reactions of phosphine/borane frustrated Lewis pairs (FLPs) with XeF2 or difluorophosphoranes with [Et3Si][B(C6F5)4]. As the substituents bound to phosphorus become increasingly electron withdrawing, the corresponding fluorophosphonium salts are shown to be increasingly Lewis aci...
متن کامل