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Synthesis, Redetermination and Molecular Conformation Analysis of the Structure of 2,2′-Diaminodiphenyl Disulfide

 

作者: M.M. Candan,   S. Ide,   E. Kendi,   G. Öztaş,   N. Ancm,  

 

期刊: Spectroscopy Letters  （Taylor Available online 1998）
卷期: Volume 31, issue 4  

页码: 891-900

 

ISSN:0038-7010

 

年代: 1998

 

DOI:10.1080/00387019808007407

 

出版商: Taylor & Francis Group

 

关键词: Structure;crystal;conformation;disulfide;diaminodiphenyl;MNDO;AM1;PM3

 

数据来源: Taylor

 

摘要:

A new synthesis and the crystal structure of C12H12N2S2have been described and redetermined. In order to optimize the geometry of the molecule, the semi empirical methods MNDO, AMI and PM3 were used. The conformation of the energy profile showed that the minimum energy conformation has the torsion angle [Cl-Sl-Sl′-Cl′] near 90°. The energy barrier at 0° attributed to the lone pair repulsion of sulphur atoms and interactions between NH…S and H(C6)…S non-bonded atoms.

 

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