Browsing by Subject "Quantitative assessment"

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Accurate prediction of cation−π interaction energy using substituent effects

Sayyed, F B; Suresh, C H (American Chemical Society, 2012-06)

Substituent effects on cation−π interactions have been quantified using a variety of Φ−X···M+ complexes where Φ,X, and M+ are the π-system, substituent, and cation, respectively.The cation−π interaction energy, EM+, showed ...
Appraisal of through-bond and through-space substituent effects via molecular electrostatic potential topography

Sayyed, F B; Suresh, C H; Gadre, S R (American Chemical Society, 2010)

Through-bond (TB) and through-space (TS) substituent effects in substituted alkyl, alkenyl, and alkynyl arenes are quantified separately using molecular electrostatic potential (MESP) topographical analysis. The deepest ...
Mechanisms of reductive eliminations in square planar pd(ii) complexes: Nature of eliminated bonds and role of trans influence

Sajith, P K; Suresh, C H (American Chemical Society, 2011)

The trans influence of various phosphine ligands (L) in direct as well as dissociative reductive elimination pathways yielding CH(3)CH(3) from Pd(CH(3))(2)L(2) and CH(3)Cl from Pd(CH(3))(Cl)L(2) has been quantified in terms ...

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