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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

Citation

Canty, AJ and Ariafard, A and van Koten, G, 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, 26, (67) pp. 15629-15635. ISSN 0947-6539 (2020) [Refereed Article]

Copyright Statement

Copyright 2020 Wiley-VCH GmbH

DOI: doi:10.1002/chem.202003023

Abstract

Density Functional Theory studies of square‐planar PtII pincer structures, (4‐Z‐NCN)PtCl ([4‐Z‐NCN]=[4‐Z‐2,6‐(Me2NCH2)2C6H2N,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 Details

Item Type:Refereed Article
Keywords:platinum, bonding, mesomerism, hammett parameters, computation, DFT
Research Division:Chemical Sciences
Research Group:Inorganic chemistry
Research Field:Transition metal chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Canty, AJ (Professor Allan Canty)
UTAS Author:Ariafard, A (Associate Professor Alireza Ariafard)
ID Code:141955
Year Published:2020
Web of Science® Times Cited:3
Deposited By:Chemistry
Deposited On:2020-12-04
Last Modified:2021-01-27
Downloads:0

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