THE MOLECULAR-STRUCTURE OF PYRIDAZINE, DETERMINED FROM ELECTRON-DIFFRACTION AND MICROWAVE DATA IN THE GAS-PHASE AND DIRECT DIPOLAR COUPLINGS IN THE H-1-NMR SPECTRUM IN A LIQUID-CRYSTAL SOLVENT

被引：36

作者：

CRADOCK, S

PURVES, C

RANKIN, DWH

机构：

[1] Department of Chemistry, University of Edinburgh, West Mains Road

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1990年 / 220卷

关键词：

D O I：

10.1016/0022-2860(90)80109-W

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 structure of pyridazine has been studied using new electron-diffraction data, existing microwave data and new dipolar direct couplings from nmr spectra of a sample dissolved in an oriented nematic liquid-crystal solvent. This combination allows the structure to be defined fully, without any assumptions, although each data set on its own unable to provide more than a partial structure, and even taking the data in pairs leaves strong correlations between geometrical parameters that lead to ambiguities in the structure. The refined r0α structure is compatible with earlier incomplete results: rNN = 133.70(21) pm, rN(2)C(3) = 133.79(15) pm, rC(3)C(4) = 140.00(9) pm, rC(4)C(5) = 138.46(19) pm, rC(3)H(7) = 107.87(20) pm, rC(4)H(8) = 107.07(20) pm, ∠NNC = 119.38(5)°, ∠ NCC = 123.76(&)°, ∠ CCC = 116.86(5)°, ∠ NCH = 114.91(17)° and ∠ C(3)c(4)H(8) = 120.67(13)°. The ring structure is very similar to that found in the crystal structure of pyridazine-3,6-dicarboxylic acid monohydrate. © 1990.

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页码：193 / 204

页数：12

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