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Computational analysis of mesomerism in para-substituted mer-NCN pincer platinum(II) complexes, including its relationships with Hammett σp substituent parameters

Canty, AJ, Ariafard, A ORCID: 0000-0003-2383-6380 and van Koten, G 2020 , 'Computational analysis of mesomerism in para-substituted mer-NCN pincer platinum(II) complexes, including its relationships with Hammett σp substituent parameters' , Chemistry - A European Journal, vol. 26, no. 67 , pp. 15629-15635 , doi: 10.1002/chem.202003023.

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Abstract

Density Functional Theory studies of square‐planar PtII pincer structures, (4‐Z‐NCN)PtCl ([4‐Z‐NCN]−=[4‐Z‐2,6‐(Me2NCH2)2C6H2‐N,C,N]−, Z=H, NO2, CF3, CO2H, CHO, Cl, Br, I, F, SMe, SiMe3, tBu, OH, NH2, NMe2), enable characterisation of mesomerism for the pincer‐Pt interaction. Relationships between Hammett σp substituent parameters of Z and DFT data obtained from NBO6 and AOMix computation are used to probe the interaction of the 5dyz orbital of platinum with π‐orbitals of the arene ring. Analogous computation for 2,6‐(Me2CH2)2C6H3Z (Z=H, CF3, CHO, Cl, Br, I, F, SMe, SiMe3, tBu, OH, NH2) and (4‐H‐NCN)PtZ allows an estimation of the relative substituent effects of “(CH2NMe2)2PtZ” on π‐delocalisation in the pincer system.

Item Type: Article
Authors/Creators:Canty, AJ and Ariafard, A and van Koten, G
Keywords: platinum, bonding, mesomerism, hammett parameters, computation, DFT
Journal or Publication Title: Chemistry - A European Journal
Publisher: Wiley-V C H Verlag Gmbh
ISSN: 0947-6539
DOI / ID Number: 10.1002/chem.202003023
Copyright Information:

Copyright 2020 Wiley-VCH GmbH

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