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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 10, Number 3
BKCSDE 10(3)
March 20, 1989

Title	The Molecular Structure and Conformational Stability of Cyclobutylmethyl Ketone by MM2
Author	Mu Sang Lee*, Young Mee Jung
Keywords
Abstract	The molecular structure of cyclobutylmethyl ketone (c-C4H7COCH3) has been investigated by molecular mechanics Ⅱ (MM2). For the monosubstituted cyclobutane there are two possible ring conformations, the equatorial and axial form, but for the cyclobutylmethyl ketone the equatorial form is predominant conformation. For the COCH3 moiety there are two stable orientations which are the equatorial-gauche and the equatorial-trans form. The equatorial-gauche form where the C = O bond is nearly eclipsing (torsional angle ∠ C4-C3-C2-O10 = 14.5°) one of the αC-C bonds of the four-membered ring was preferred conformer with steric energy of 13.37 kcal/mol. The equatorial-trans form where the C = O bond is nearly eclipsing (∠C4-C3-C2-O10 = 145.0°) the α C-H bond of the four-membered ring was less stable conformer with steric energy of 15.40 kcal/mol.
Page	247 - 250
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