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The Molecular Structure and Conformational Stability of Cyclobutylmethyl Ketone by MM2
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  • The Molecular Structure and Conformational Stability of Cyclobutylmethyl Ketone by MM2
저자명
Lee. Mu-Sang,Jung. Young-Mee
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1989년|10권 3호|pp.247-250 (4 pages)
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

The molecular structure of cyclobutylmethyl ketone (c-$C_4H_7COCH_3$) 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 $COCH_3$ 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 ${angle}C4-C3-C2-O10=14.5^{circ}$) one of the ${alpha}$C-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 (${angle}C4-C3-C2-O10=145.0^{circ}$) the ${alpha}$ C-H bond of the four-membered ring was less stable conformer with steric energy of 15.40 kcal/mol.