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Crystal Structure and Band-Gap Engineering of a Semiconducting Coordination Polymer Consisting of Copper(I) Bromide and a Bridging Acceptor Ligand

Crystal Structure and Band-Gap Engineering of a Semiconducting Coordination Polymer Consisting of Copper(I) Bromide and a Bridging Acceptor Ligand

Takashi Okubo, Kento Himoto, Koki Tanishima, Sanshiro Fukuda, Yusuke Noda, Masanobu Nakayama, Kunihisa Sugimoto, Masahiko Maekawa, Takayoshi Kuroda-Sowa

Inorg Chem. 2018 Mar 5;57(5):2373-2376.

PMID: 29431428

Abstract:

A new semiconducting 3D coordination polymer, [Cu2Br2(ttz)] n (1), with an acceptor bridging ligand, 1,2,4,5-tetrazine (ttz), was synthesized. The complex shows large absorption bands extending to the near-IR region, indicating a small band gap in the coordination polymer. This complex shows higher conductivity than those of [CuBr(pyz)] n (2), including pyrazine (pyz) with a higher lowest unoccupied molecular orbital level. We performed density functional theory band calculations using the VASP program to understand the electronic states and conducting paths of the coordination polymer.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP7787704	Copper(I) bromide		7787-70-4	Price

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