Title of article
The gaseous addition-diketonization mechanism of aniline and phenylacetylene: A theoretical investigation
Author/Authors
Cheng، نويسنده , , Xueli and Li، نويسنده , , Liqing and Zhao، نويسنده , , Yanyun and Tian، نويسنده , , Dongxu and Li، نويسنده , , Feng، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
10
From page
186
To page
195
Abstract
The addition-diketonization mechanism of aniline and phenylacetylene activated with O2, CuBr2 and 2,2,6,6-tetramethylpiperadine-1-oxyl (TEMPO) were elucidated at B3LYP/6-31G(d,p) level with Gaussian 03 package. It is found that the C–H bond scission bears the lowest energy barrier, but the barrier of the succedent H-shifting process is too large to overcome. However, TEMPO can accept the dissociated hydrogen atom, and the generated TEMPOH will aid the H-shifting process and the O–O breakage. It may be TEMPOH that makes the diketonization energetically favorable, rather than TEMPO.
Keywords
Density functional theory , Aniline , phenylacetylene , Addition-diketonization mechanism
Journal title
Computational and Theoretical Chemistry
Serial Year
2011
Journal title
Computational and Theoretical Chemistry
Record number
2284815
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