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Issue 37, 2007
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Synthesis, X-ray crystal structure and DFT calculations of bis(N-(2-picolyl)picolinamido)Mn(III) hexafluorophosphate

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Abstract

A Mn(III) complex [Mn(pmpa)2](PF6) (pmpaH = N-(2-picolyl)picolinamide) has been synthesized and structurally characterized by X-ray crystallography. The complex undergoes one electron oxidation and reduction at 1.05 V and −0.20 V (versus Ag/AgCl electrode) respectively. DFT calculations show that both redox processes have significant ligand character. DFT calculations also show that there is strong electronic coupling between the central metal ion and the amide ligands, which leads to higher ligand-to-metal charge transfer and thus higher metal–ligand covalency with increasing oxidation state on the central metal ion. This implies that amide ligands are redox non-innocent.

Graphical abstract: Synthesis, X-ray crystal structure and DFT calculations of bis(N-(2-picolyl)picolinamido)Mn(iii) hexafluorophosphate

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Publication details

The article was received on 14 May 2007, accepted on 25 Jul 2007 and first published on 09 Aug 2007


Article type: Paper
DOI: 10.1039/B707229E
Citation: Dalton Trans., 2007,0, 4143-4148
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    Synthesis, X-ray crystal structure and DFT calculations of bis(N-(2-picolyl)picolinamido)Mn(III) hexafluorophosphate

    S. Hazra, S. Naskar, D. Mishra, S. I. Gorelsky, H. M. Figgie, W. S. Sheldrick and S. K. Chattopadhyay, Dalton Trans., 2007, 0, 4143
    DOI: 10.1039/B707229E

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