Conformations of some monosubstituted N-benzylideneanilines.

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概要

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• Theoretical computations , using quantum mechanical PCILO method, have been carried out on the conformations of four monosubstituted <I>N</I>-benzylideneanilines—<I>N</I>-benzylidene-4-nitroaniline (<B>1a</B>), <I>N</I>-benzylidene-4-dimethylaminoaniline, <I>N</I>-(4-nitrobenzylidene)aniline, and <I>N</I>-(4-dimethylaminobenzylidene)aniline. The aniline ring is found to be most twisted (60°) in <B>1a</B>, while in all other cases , the twist angle is 30°. The results have been compared with earlier experimental findings and rationalized in terms of two factors contributing to nonplanarity , namely , the overlapping of bridge nitrogen lone pair with the π-system of the aniline ring and a steric interaction between the azomethine hydrogen and one of the ortho hydrogens in the aniline ring.

• 公益社団法人 日本化学会の論文

著者

• Patnaik Lalit

  Department of Chemistry, Ravenshaw College

• Das Sarojini

  Department of Chemistry, Ravenshaw College

関連論文

• Conformations of some monosubstituted N-benzylideneanilines.

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