Theoretical study of substituent effects. Analysis of steric repulsion by means of paired interacting orbitals

1989 ◽  
Vol 54 (11) ◽  
pp. 2568-2573 ◽  
Author(s):  
Hiroshi Fujimoto ◽  
Yoshitaka Mizutani ◽  
Jun Endo ◽  
Yasuhisa Jinbu
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Steric Repulsion

CH3•Is Planar Due to H−H Steric Repulsion. Theoretical Study of MH3•and MH3Cl (M = C, Si, Ge, Sn)

1996 ◽  
Vol 15 (5) ◽  
pp. 1477-1487 ◽  
Author(s):  
F. Matthias Bickelhaupt ◽  
Tom Ziegler ◽  
Paul von Ragué Schleyer
Keyword(s):  
Theoretical Study ◽  
Steric Repulsion

Experimental and Theoretical Study of Substituent Effects of Iodonitrobenzenes

2007 ◽  
Vol 111 (40) ◽  
pp. 10105-10110 ◽  
Author(s):  
Li Yao ◽  
Lin Du ◽  
Maofa Ge ◽  
Chunping Ma ◽  
Dianxun Wang
Keyword(s):  
Theoretical Study ◽  
Substituent Effects

scholarly journals A G2(MP2) theoretical study of substituent effects on H3BNHnCl3−n (n= 3-0) donor-acceptor complexes

2008 ◽  
Vol 6 (3) ◽  
pp. 400-403 ◽  
Author(s):  
Hafid Anane ◽  
Soufiane Houssame ◽  
Abdelali Guerraze ◽  
Abdeladim Guermoune ◽  
Abderrahim Boutalib ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Lone Pair ◽  
Proton Affinities ◽  
Lone Pair Orbital ◽  
Chlorine Substitution ◽  
Donor Acceptor ◽  
Nitrogen Lone Pair ◽  
The Stability ◽  
N Compounds

AbstractThe 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.

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