Molecular structure of 3,4-dimethylenehexa-1,5-diene ([4]dendralene), C8H10, in the gas phase as determined by electron diffraction and ab initio calculations

被引：29

作者：

Brain, PT ^{[1
]}

Smart, BA ^{[1
]}

Robertson, HE ^{[1
]}

Davis, MJ ^{[1
]}

Rankin, DWH ^{[1
]}

Henry, WJ ^{[1
]}

Gosney, I ^{[1
]}

机构：

[1] UNIV EDINBURGH, DEPT CHEM, EDINBURGH EH9 3JJ, MIDLOTHIAN, SCOTLAND

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1997年 / 62卷 / 09期

关键词：

D O I：

10.1021/jo962091h

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The molecular structure of 3,4-dimethylenehexa-1,5-diene ([4]dendralene), C8H10, has been determined in the gas phase. A single conformer with C-2 symmetry, having two almost planar, anti butadiene groups orientated with a dihedral angle C(2)C(3)C(4)C(5) of 71.7(19)degrees, is detected by electron diffraction employing flexible restraints derived from ab initio computations. Other experimental structural parameters (r alpha/pm, angle alpha/0) are: C(1)=C(2) 133.4(1), C(3)=C(7) (not in main chain) 134.0(1), C(2)-C(3) 147.4(2), C(3)-C(4) 149.6(3), C(1)C(2)C(3) 124.4(3), C(2)C(3)C(4) 119.2(5), C(4)C(3)C(7) 117.6(7), and C(7)C(3)C(2)C(1) -174.8(28). Ab initio computations at the MP2/6311G* level predict that the vapor consists of ca. 90% of the conformer found experimentally, the other 10% comprising four other conformers.

引用

页码：2767 / 2773

页数：7

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