Browsing by Subject "Isodesmic reactions"

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Bond dissociation energies of ligands in square planar Pd(II) and Pt(II) complexes: An assessment using trans influence

Sajith, P K; Suresh, C H (Elsevier, 2011)

DFT calculations using MPWB1K method with COSMO continuum solvation model have been carried out to quantify the trans influence of various X ligands (E(X)) in [Pt(II)Cl(3)X](n-) complexes as well as the mutual trans influence ...
An electrostatic scale of substituent resonance effect

Sayyed, F B; Suresh, C H (Elsevier, 2009)

Substituent resonance constant, sigma(V)(R) is calculated front Substituted benzenes using molecular electrostatic potential (MESP). The reliability of sigma(V)(R) is rigorously verified using isodesmic reactions and found ...

Now showing items 1-2 of 2

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