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Red photo- and electroluminescent half-lantern cyclometalated dinuclear platinum(II) complex by Mikhail A. Kinzhalov; Svetlana A. Katkova; Elizaveta P. Doronina; Alexander S. Novikov; Ivan I. Eliseev; Vasiliy A. Ilichev; Andrey A. Kukinov; Galina L. Starova; Nadezhda A. Bokach is a Materials Science article available to read on EtoBox.

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## Abstract New cyclometalated dinuclear platinum(II) complex bearing bridged 4,6-dimethylpyrimidine-2(1__H__)-thiolate (__μ__-C~6~H~7~N~2~S-__κ__N,S) ligands, [{Pt(ppy)(__μ__-C~6~H~7~N~2~S-__κ__N,S)}~2~] (3) (ppy=(2-phenylpyridinato-C^2^,__N__)) was prepared via the reaction of chloro-bridged dimer [{Pt(ppy)Cl}~2~] with 4,6-dimethylpyrimidine-2(1__H__)-thione (C~6~H~8~N~2~S) in the presence of __t__-BuOK. The complex holds dinuclear frameworks with short Pt(II)···Pt(II) distance (2.8877(3) Å), and exhibit red intense luminescence from the triplet metal-metal-to-ligand charge-transfer at 697 nm in CH~2~Cl~2~ solution and at 649 nm in solid state at RT. Single crystal XRD analysis reveals the metallophilic interactions Pt···Pt with significant covalent contribution in the structure of 3 which were studied by quasi-relativistic and relativistic DFT calculations (viz., M06/MWB60(Pt) and 6-311+G\* (other atoms); M06/DZP-DKH levels of theory) and topological analysis of the electron density distribution within the framework of Bader’s theory (QTAIM method). Estimated strength of the Pt···Pt contact is 8.1–12.2 kcal/mol and it is mostly determined by crystal packing effects and weak attr

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Author

Mikhail A. Kinzhalov; Svetlana A. Katkova; Elizaveta P. Doronina; Alexander S. Novikov; Ivan I. Eliseev; Vasiliy A. Ilichev; Andrey A. Kukinov; Galina L. Starova; Nadezhda A. Bokach

Publisher

Oldenbourg Wissenschaftsverlag; Walter de Gruyter GmbH (ISSN 2194-4946)

Published

2018

Language

EN

Field

Materials Science (Physical Sciences)