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A computational study of the conformation of heterocyclic systems related to biphenyl

✍ Scribed by Ibon Alkorta; José Elguero

Publisher
Elsevier
Year
2011
Tongue
English
Weight
519 KB
Volume
964
Category
Article
ISSN
2210-271X

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✦ Synopsis

The conformation of nine N,N 0 -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.

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## Abstract The potential energy surfaces for the chemical reactions of four‐membered N‐heterocyclic group 14 heavy carbene species have been studied using density functional theory (B3LYP/LANL2DZ). Five four‐membered group 14 heavy carbene species, (__i__‐Pr)~2~NP(NR)~2~E:, in which E = C, Si, Ge,