Browsing by Author "Krishnapriya, V U"

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Imidazolin-2-imine and Imidazolin-2-methylidene Substitutions to Benzene, Pyridine, Phosphine, and N-Heterocyclic Carbene Predict Highly Electron-rich Ligands

Krishnapriya, V U; Suresh, C H (American Chemical Society, 2023-03-27)

Majority of the substituents in organic and organometallic chemistry are electron-withdrawing in nature toward substrates/ligands. Even for the most electron-donating neutral substituents such as N,N-dialkyl amino groups, ...
The Use of Electrostatic Potential at Nuclei in the Analysis of Halogen Bonding

Krishnapriya, V U; Suresh, C H (Royal Society of Chemistry, 2022-02-28)

The molecular electrostatic potential (MESP) at the nuclei of a large heterogeneous set of halogen bonded complexes calculated at the M06-2X/aug-cc-pVTZ level of theory is studied. Halogen bond formation leads to a positive ...

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