0000000000021994
AUTHOR
A. Ouassas
Synthesis, Reactivity and Theoretical Study of B3H8−and Related Derivatives
Abstract Octahydrotriborate salts, B3H8 −, have been prepared by the reaction of NaBH4 with Lewis acids such as BX3·BDMA (BDMA = benzyldimethylamine, × = Cl,Br) or C2H5I in diglyme. The presence of BH3·BDMA as a by-product in the former reaction provides new insight into the reaction mechanism of B11H14 − formation. In acetonitrile-water solutions of HCl or CH3CO2H, the B3H8 − anion reacted to give B3H7CH3CN or B3H7CH3CO2 − characterized by 11B NMR spectroscopy. Their kinetic hydrolysis study was consistent with NMR analysis. Reaction of Bu4NB3H8 and CuCl2 at 0°C produced pure B3H6Cl2 −. An AM1 theoretical study of the substituted derivatives B3H7L (L = Cl−, CH3CN, CH3CO2 −, OH−) and B3H6L2…
ChemInform Abstract: Comparative G2(MP2) Molecular Orbital Study of B3H7XH3 and H3BXH3 Donor-Acceptor Complexes (X: N, P, and As).
B3H7XH3 and H3BXH3 (X = N, P, and As) have been studied as donor−acceptor complex type at the G2(MP2) level of theory. Both single- and double-bridged structures of B3H7 Lewis acid are taken into account. Although the double-bridged structure is energetically favored in the isolated state, the coordination prefers the single-bridged one. The monoborane adducts adopt the staggered arrangement with C3v symmetry. The energetic analysis by natural bond orbital theory shows that the decrease of hyperconjugative contribution upon complexation in the B3H7 moiety has, as consequence, a loss of symmetry for B3H7XH3 (X= P and As) complexes. In the two series, the coordination is the result of two opp…
Comparative G2(MP2) Molecular Orbital Study of B3H7XH3 and H3BXH3 Donor−Acceptor Complexes (X = N, P, and As)
B3H7XH3 and H3BXH3 (X = N, P, and As) have been studied as donor−acceptor complex type at the G2(MP2) level of theory. Both single- and double-bridged structures of B3H7 Lewis acid are taken into account. Although the double-bridged structure is energetically favored in the isolated state, the coordination prefers the single-bridged one. The monoborane adducts adopt the staggered arrangement with C3v symmetry. The energetic analysis by natural bond orbital theory shows that the decrease of hyperconjugative contribution upon complexation in the B3H7 moiety has, as consequence, a loss of symmetry for B3H7XH3 (X= P and As) complexes. In the two series, the coordination is the result of two opp…