Browsing by Author "Prabha Vadivelu"

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Computational prediction of cyclometalated Ir III, Rh III and Co III amido complexes to capture up to three CO2 molecules

Prabha Vadivelu; Suresh, C H (Royal Society of Chemistry, 2015-10-14)

An organometallic complex showing the ability to capture up to three CO2 molecules is unprecedented in chemistry while with convincing theoretical evidence we show that [(CH3)2PCH2NH2] (pcn) based cyclometalated Ir(III), ...
Iron(III) complexes of tripodal tetradentate 4N ligands as functional models for catechol dioxygenases: The electronic vs. Steric effect on extradiol cleavage

Balamurugan, M; Prabha Vadivelu; Palaniandavar, M (Royal Society of Chemistry, 2014-10-21)

A few mononuclear iron(III) complexes of the type [Fe(L)Cl2]Cl 1–6, where L is a tetradentate tripodal 4N ligand such as N,N-dimethyl-N’,N’-bis(pyrid--lmethyl)ethane-1,2-diamine (L1), N,N-diethyl-N’,N’-bis-(pyrid-2-ylmet ...
Metal- and ligand-assisted CO2 insertion into Ru-C, Ru-N, and Ru-O bonds of Ruthenium(II) phosphine complexes: A density functional theory study

Prabha Vadivelu; Suresh, C H (American Chemical Society, 2015)

The CO2 insertion reactions of [L4Ru(eta(2)-CH2C6H4)] (1), [L4Ru(eta(2)-OC6H3Me)] (2), and [L4Ru(eta(2)-NHC6H4)] (3), where L = PH3 and PMe3, are modeled using density functional theory methods. In 1 and 2, the metal-assisted ...

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