EMPIRICAL FORCE-FIELD CALCULATIONS .10. CONFORMATIONAL-ANALYSIS OF CIS-DECALIN
EMPIRICAL FORCE-FIELD CALCULATIONS .10. CONFORMATIONAL-ANALYSIS OF CIS-DECALIN
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DOI：
10.1021/ja00407a007
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发表时间：
1981-01-01
影响因子：
15
通讯作者：
VANHEE, P
中科院分区：
文献类型：
--
作者：
BAAS, JMA;VANDEGRAAF, B;VANHEE, P
将分子力学应用于顺式十氢萘的构象分析：计算了椅-椅（CC）、椅-扭（CT）和扭-扭（TT）形式。研究了CT流形和TT流形中的伪旋转。在TT流形中发现了两个具有不同对称性的伪旋转族（C2和Q），一些CT和TT形式是CC到逆CC相互转换的中间形式。计算顺式-十氢化萘中的环反转势垒为CT至TT过渡态，并且总计为12.0 kcal mol T1（实验值12.4 kcal mol T1）。这个过渡态的几何形状与文献建议进行了比较。
Molecular mechanics was applied to the conformational analysis of cw-decalin: chair-chair (CC), chair-twist (CT), and twist-twist (TT) forms were calculated. The pseudorotation in the CT and TT manifolds was explored. In the TT manifold two distinct pseudorotating families of different symmetry (C2 and Q) were found. Some CT and TT forms are intermediates of the CC to inverted CC interconversion. The barrier to ring inversion in cis-decalin is calculated to be the CT to TT transition state and amounts to 12.0 kcal mol™ 1 (experimental value 12.4 kcal mol™ 1). The geometry of this transition state is compared with literature proposals.