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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)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 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: | 4 |
| Deposited By: | Chemistry |
| Deposited On: | 2020-12-04 |
| Last Modified: | 2021-01-27 |
| Downloads: | 0 |
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