ChemInform Abstract: Theoretical Study of Substituent Effects in Cyclopropyl and Isopropyl Cations. Strain Energies in Cyclopropyl Cations and Proton Affinities of Propenes und Ethylenes

1985 ◽  
Vol 16 (31) ◽  
Author(s):  
M. H. LIEN ◽  
A. C. HOPKINSON
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Proton Affinities

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.

Substituent effects on the proton affinities of selenoamides: A theoretical study

2007 ◽  
Vol 805 (1-3) ◽  
pp. 119-125 ◽  
Author(s):  
Damanjit Kaur ◽  
Punita Sharma ◽  
Rupinder Preet Kaur ◽  
Mandeep Kaur ◽  
P.V. Bharatam
Keyword(s):  
Theoretical Study ◽  
Substituent Effects ◽  
Proton Affinities

Substituent effects in carbocations CX+, CHX+•, and CH2X+, and in singlet and triplet carbenes CHX. Proton affinities of singlet carbenes

1985 ◽  
Vol 63 (12) ◽  
pp. 3582-3586 ◽  
Author(s):  
A. C. Hopkinson ◽  
M. H. Lien
Keyword(s):  
Energy Gap ◽  
Single Point ◽  
Substituent Effects ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Proton Affinities ◽  
Interaction Method ◽  
Triplet Energy ◽  
Configuration Interaction Method ◽  
Singlet Carbenes

Abinitio molecular orbital calculations with a 6-31G* basis set have been used to optimise structures for CX+, CHX+•, CHX (both singlets and triplets), H2CX+ and H3CX (X = H, CH3, NH2, OH, F, CN, and NC). Single point calculations were then performed on the 6-31G* optimised structures using a configuration interaction method involving all single and double excitations from the valence shell. Stabilisation energies for the carbocations are compared with those already reported for H2CX+. For the carbenes the single-triplet energy gap is examined as a function of substituent and the stabilisation energies of the singlet carbenes are compared with those of the isoelectronic carbocations H2CX+. Proton affinities are reported for the singlet carbenes and are compared with the proton affinities of similarly substituted ethylenes, H2C=CHX.

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
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