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

被引：10

作者：

Alkorta, Ibon ^{[1
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 964卷 / 1-3期

关键词：

N; '-linked; Pyrrole; Carbazole; Pyridinium; Pyridine; DFT; CAVITY-SHAPED MOLECULES; CAMBRIDGE STRUCTURAL DATABASE; N-ARYL AZOLES; ELECTRONIC-STRUCTURE; INTERNAL-ROTATION; ANNELATED DERIVATIVES; PREFERRED CONFORMATION; THEORETICAL APPROACH; ORGANIC-CHEMISTRY; TRANSITION-STATES;

D O I：

10.1016/j.comptc.2010.11.030

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2010 Elsevier B.V. All rights reserved.

引用

页码：25 / 31

页数：7

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