AROMATIC PROPELLENES .1. NMR-SPECTROSCOPY, X-RAY CRYSTAL AND MOLECULAR-STRUCTURE OF HEXA(3,5-DIMETHYLPYRAZOL-1-YL)BENZENE

被引：25

作者：

FOCESFOCES, C

LLAMASSAIZ, AL

CLARAMUNT, RM

JAGEROVIC, N

JIMENO, ML

ELGUERO, J

机构：

[1] UNIV NACL EDUC DISTANCIA, FAC CIENCIAS, DEPT QUIM ORGAN & BIOL, E-28040 MADRID, SPAIN

[2] CSIC, INST QUIM MED, E-28006 MADRID, SPAIN

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1995年 / 07期

关键词：

D O I：

10.1039/p29950001359

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The molecular and crystal structure of hexa(3,5-dimethylpyrazol- 1-yl)benzene has been determined by X-ray analysis. Semiempirical calculations at the AM1 level exploring all possible symmetrical conformations of the 3,5-dimethylpyrazole rings reveal that the most stable conformation corresponds to that of the solid state in which the nitrogen atoms bearing the lone pair are placed up (u) and down (d) with respect to the benzene ring. In solution, NMR spectroscopy proves that together with conformation 1 (ududud), the second most stable conformer 2 (uduuud) is also present.

引用

页码：1359 / 1363

页数：5

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