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AB initio calculations on planar and boat conformations of 1,4-cyclohexadiene

✍ Scribed by Göran Ahlgren; Björn Åkermark; Jan-E. Bäckvall

Book ID: 104224531
Publisher: Elsevier Science
Year: 1975
Tongue: French
Weight: 189 KB
Volume: 16
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(00)91395-9

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✦ Synopsis

The geometric structure of 1,4-cyclohexadiene has recently been studied by a number of 1 methods, e.g., Raman and ir, nmr, 2 electron diffraction, 334 and force field5 calculations.

Contradictory results have been obtained. In particular, the two studies using electron diffraction differ in that ing to the other, a one suggests a planar conformation for 1,4-cyclohexadiene (L),3 while accordboat conformation (2) (dihedral angle 159.3) is the most stable. 4

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