Article ID Journal Published Year Pages File Type
5395299 Computational and Theoretical Chemistry 2011 7 Pages PDF
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
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
A computational study of the conformation of heterocyclic systems related to biphenyl
Authors
, ,