On the stability of the RuCl2(triphenylphosphine)2(amine) complexes: Ligand substituent effects of cyclic and acyclic amines

Polyhedron ◽  
2014 ◽  
Vol 81 ◽  
pp. 661-667 ◽  
Author(s):  
Rommel B. Viana ◽  
Aguinaldo R. de Souza ◽  
Benedito S. Lima-Neto ◽  
Albérico B.F. da Silva
Keyword(s):  
Substituent Effects ◽  
Amine Complexes ◽  
The Stability

Alkyl Substituent effects on the stability of protonated benzene

1974 ◽  
Vol 96 (22) ◽  
pp. 7162-7163 ◽  
Author(s):  
Warren J. Hehre ◽  
Robert T. McIver ◽  
John A. Pople ◽  
Paul v. R. Schleyer
Keyword(s):  
Substituent Effects ◽  
Alkyl Substituent ◽  
The Stability

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.

ChemInform Abstract: SUBSTITUENT EFFECTS ON THE STABILITY OF CARBOCATIONS. THE ANOMALOUS CASE OF PHENYL VS. CYCLOPROPYL SUBSTITUTION

1975 ◽  
Vol 6 (30) ◽  
pp. no-no
Author(s):  
J. FREDRICK WOLF ◽  
PAUL G. HARCH ◽  
ROBERT W. TAFT ◽  
WARREN J. HEHRE
Keyword(s):  
Substituent Effects ◽  
The Stability

Mindo-Forces Study on the Keto-Enol Tautomerism of α-Substituted Acetaldehydes XCH2CH=O (X = H, F, Oh, Cn, NH2, NO2, CH3, CF3, OCH3): Comparison with Acetyl Derivatives

2004 ◽  
Vol 59 (12) ◽  
pp. 980-986
Author(s):  
Wasim F. Al-Halasah ◽  
Salim M. Khalil
Keyword(s):  
Theoretical Calculations ◽  
Geometry Optimization ◽  
Substituent Effects ◽  
Geometrical Parameters ◽  
Free Energies ◽  
Electron Densities ◽  
The Stability ◽  
Complete Geometry Optimization

MINDO-Forces calculations with complete geometry optimization have been performed on α- substituted acetaldehydes XCH2CH=O and their enols (X = H, F, OH, CN, NH2, NO2, CH3, CF3, OCH3). All substituents were found to decrease the stability of the acetaldehyde and mostly in the case of electron withdrawing capacity (e. g NO2 and CF3). This agrees with theoretical calculations, except in the case of F. The substituent effects on the stabilities in this study are compared with results obtained from our previous theoretical calculations on acetyl derivatives. Geometrical parameters, electron densities, and Gibbs free energies are reported.

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