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电荷转移络合物2-(1,2,3,4-四氢萘-1-亚基)肼基甲硫酰胺-吡嗪-2,3,5,6-四甲腈(2/1)的晶体结构

Crystal structure of the charge-transfer complex 2-(1,2,3,4-tetra-hydro-naph-thal-en-1-yl-idene)hydrazinecarbo-thio-amide-pyrazine-2,3,5,6-tetra-carbo-nitrile (2/1).

作者信息

Beck Johannes, Daniels Jörg, Krieger-Beck Petra, Dittmann Gertrud, de Oliveira Adriano Bof

机构信息

Institut für Anorganische Chemie, Universität Bonn, Gerhard-Domagk-Strasse 1, D-53121 Bonn, Germany.

Departamento de Química, Universidade Federal de Sergipe, Av. Marechal Rondon s/n, Campus, 49100-000 São Cristóvão-SE, Brazil.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Sep 6;70(Pt 10):o1090-1. doi: 10.1107/S1600536814019795. eCollection 2014 Oct 1.

DOI:10.1107/S1600536814019795
PMID:25484688
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4257178/
Abstract

The reaction of 2-(1,2,3,4-tetra-hydro-napthalen-1-yl-idene)hydrazinecarbo-thio-amide (TTSC) with pyrazine-2,3,5,6-tetra-carbo-nitrile (tetra-cyano-pyrazine, TCNP) yields the title 2:1 charge-transfer adduct, 2C11H12N3S·C6N8. The complete TCNP mol-ecule is generated by a crystallographic inversion centre and the non-aromatic ring in the TTSC mol-ecule adopts an envelope conformation with a methyl-ene C atom as the flap. In the crystal, the thio-semicarbazone mol-ecules are connected through inversion-related pairs of N-H⋯S inter-actions, building a polymeric chain along the b-axis direction. The TCNP mol-ecules are embedded in the structure, forming TTSC-TCNP-TTSC stacks with the aromatic rings of TTSC and the mol-ecular plane of TCNP in a parallel arrangement [centroid-centroid distance = 3.5558 (14) Å]. Charge-transfer (CT) via π-stacking is indicated by a CT band around 550 cm(-1) in the single-crystal absorption spectrum.

摘要

2-(1,2,3,4-四氢萘-1-亚基)肼基硫代甲酰胺(TTSC)与吡嗪-2,3,5,6-四甲腈(四氰基吡嗪,TCNP)反应生成标题2:1电荷转移加合物2C11H12N3S·C6N8。完整的TCNP分子由一个晶体学反演中心生成，TTSC分子中的非芳香环采用以一个亚甲基C原子为瓣的信封构象。在晶体中，硫代半卡巴腙分子通过N-H⋯S相互作用的反演相关对相连，沿b轴方向形成一条聚合物链。TCNP分子嵌入该结构中，形成TTSC-TCNP-TTSC堆积，其中TTSC的芳香环与TCNP的分子平面平行排列[质心-质心距离 = 3.5558 (14) Å]。单晶吸收光谱中550 cm(-1)附近的一个电荷转移(CT)带表明通过π堆积进行电荷转移。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/444b5542de36/e-70-o1090-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/c683b101555e/e-70-o1090-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/209c6cbba9d2/e-70-o1090-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/134d6405f9db/e-70-o1090-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/2f78f9381924/e-70-o1090-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/e493b86e6a6c/e-70-o1090-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/444b5542de36/e-70-o1090-fig6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/c683b101555e/e-70-o1090-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/209c6cbba9d2/e-70-o1090-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/134d6405f9db/e-70-o1090-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/2f78f9381924/e-70-o1090-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/e493b86e6a6c/e-70-o1090-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/586f/4257178/444b5542de36/e-70-o1090-fig6.jpg

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