L. I. Ermolaeva, V. S. Mastryukov, N. L. Allinger
May 1, 1989
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Influential Citations
22
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Journal
Journal of Molecular Structure
Abstract
Abstract The structure of cycloheptene has been investigated by gas-phase electron diffraction at 20°C and by molecular mechanics (MM2). The energetically less favorable conformer, the boat, is shown to be incompatible with experiment. The geometrical parameters of the chair conformer were found to be (ra structure): CC 1.343(8) A, C2–C3 1.516(16) A, C3–C4 (C4–C5) 1.536(8) A, CH 1.108(7) A; ∠ CCC 123.8(8)°, ∠C4C5C6 113.9(24)°, ∠HCH 107.9(36)°; flap angles φ1 128.0(33)° and φ2 120.2(44)°. The differences between the parameters calculated by molecular mechanics are all within the reported uncertainties.