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- W4252952007 abstract "The highly strained hydrocarbon 4-tert-butyl-5,5-dimethyl-1,3-hexadiene (3) has been prepared and its molecular structure and conformation have been studied experimentally by the gas-electron diffraction method and by theoretical ab initio (HF-6-31G*) calculations. The 1,3-diene skeleton assumes an anti conformation, and the sterical strain primarily manifests itself in the following structural details: The butadiene C=C−C angle on the substituted side is larger than normal (GED: 128.2°; HF-6-31G*: 132.7°); the Z-oriented tert-butyl group is rotated to a nearly staggered position relative to the C1=C2 double bond, forming a cogwheel system together with the other tert-butyl group, which has the normal eclipsed conformation relative to C1=C2; the C1−CtBu and C−CH3 bonds are both elongated compared to those in unstrained compounds, and the formally C(sp2)−C(sp3) C1−CtBu bonds are longer than the formally C(sp3)−C(sp3) ones in the methyl groups." @default.
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- W4252952007 date "1998-03-01" @default.
- W4252952007 modified "2023-10-18" @default.
- W4252952007 doi "https://doi.org/10.1002/(sici)1099-0690(199803)1998:3<467::aid-ejoc467>3.3.co;2-a" @default.
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