Browsing by Subject "Noncovalent interactions"

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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 ...
A higher energy conformer of (S)-proline is the active catalyst in intermolecular aldol reaction: Evidence from DFT calculations

Ajitha, M J; Suresh, C H (Elsevier, 2011)

Full catalytic cycle of the stereoselective (S)-proline catalyzed aldol reaction of acetone and acetaldehyde in DMSO solvent has been investigated using three different DFT methods, viz. B3LYP, MPWB1K and B97D in conjunction ...

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