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- W3045441330 abstract "Abstract Density Functional Theory studies of square‐planar Pt II pincer structures, (4‐Z‐NCN)PtCl ([4‐Z‐NCN] − =[4‐Z‐2,6‐(Me 2 NCH 2 ) 2 C 6 H 2 ‐ N,C,N ] − , Z=H, NO 2 , CF 3 , CO 2 H, CHO, Cl, Br, I, F, SMe, SiMe 3 , t Bu, OH, NH 2 , NMe 2 ), enable characterisation of mesomerism for the pincer‐Pt interaction. Relationships between Hammett σ p substituent parameters of Z and DFT data obtained from NBO6 and AOMix computation are used to probe the interaction of the 5d yz orbital of platinum with π‐orbitals of the arene ring. Analogous computation for 2,6‐(Me 2 CH 2 ) 2 C 6 H 3 Z (Z=H, CF 3 , CHO, Cl, Br, I, F, SMe, SiMe 3 , t Bu, OH, NH 2 ) and (4‐H‐NCN)PtZ allows an estimation of the relative substituent effects of “(CH 2 NMe 2 ) 2 PtZ” on π‐delocalisation in the pincer system." @default.
- W3045441330 created "2020-07-29" @default.
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- W3045441330 date "2020-10-22" @default.
- W3045441330 modified "2023-10-12" @default.
- W3045441330 title "Computational Analysis of Mesomerism in <i>para</i> ‐Substituted <i>mer</i> ‐NCN Pincer Platinum(II) Complexes, Including its Relationships with Hammett σ <sub>p</sub> Substituent Parameters" @default.
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- W3045441330 doi "https://doi.org/10.1002/chem.202003023" @default.
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