0000000000021996
AUTHOR
Abderrahim Boutalib
showing 4 related works from this author
Comparative G2(MP2) molecular orbital study of [H 3 AlX(CH 3 ) 2 ] − (X=N, P, and As) and H 3 AlY(CH 3 ) 2 (Y=O, S, and Se) donor–acceptor complexes
2001
Abstract [H3AlX(CH3)2]− (X=N, P, and As) and H3AlY(CH3)2 (Y=O, S, and Se) donor–acceptor complexes have been studied using G2(MP2) level of theory. The coordination mode, the structural and the methyl substitution effects upon complexation are analyzed. The interaction of the alane with the donor ligand is stronger in the anionic complexes than in the neutral ones and the methylated complexes are more stable than the hydrogenated ones. The coordination is ensured by tow interactions having a reverse character: interaction between a′ symmetry fragment molecular orbital (stabilizing) and interaction between a″ symmetry occupied molecular orbital (destabilizing) of the two fragments. A linear …
ChemInform Abstract: Comparative G2(MP2) Molecular Orbital Study of B3H7XH3 and H3BXH3 Donor-Acceptor Complexes (X: N, P, and As).
2010
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)
2002
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…
A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes
2008
Abstract The complexation energies of H3BNHnCl3−n (n= 3-0) complexes and the proton affinities of NHnCl3−n compounds have been computed at the G2(MP2) level of theory. G2(MP2) results show that the successive chlorine substitution on the ammonia decreases both the basicity of the NHnCl3−n ligands and the stability of H3BNHnCl3−n complexes. The findings are interpreted in terms of the rehybridisation of the nitrogen lone-pair orbital. The NBO partitioning scheme shows that the variation of the N-H and N-Cl bond lengths, upon complexation, is due to variation of “s” character in these bonds.