Title of article
A computational study of the conformation of heterocyclic systems related to biphenyl
Author/Authors
Alkorta، نويسنده , , Ibon and Elguero، نويسنده , , José، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
7
From page
25
To page
31
Abstract
The conformation of nine N,N′-linked heterocycles including pyrrole, carbazole, 4H-1,2,4-triazole, pyrazole, pyridinium and 4-pyridone has been explored (minima and transition states) at the B3LYP/6-31G(d) level. Besides, six conformationally restricted molecules belonging to the same series have been calculated.
Keywords
N , pyridine , DFT , pyrrole , Carbazole , Pyridinium , N?-linked
Journal title
Computational and Theoretical Chemistry
Serial Year
2011
Journal title
Computational and Theoretical Chemistry
Record number
2284745
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