醚-醚桥键间与醚-酮桥键间苯环运动的AM1量子化学研究

AM1 STUDY OF THE MOTION OF PHENYL RING BETWEEN ETHER ETHER BRIDGE BONDS AND BETWEEN ETHER KETONE BRIDGE BONDS

本文应用ＡＭ１半经验量子化学计算研究了醚－醚桥键间及醚－酮桥键间苯环的运动状况．计算结果表明，苯环在这两类桥键间的运动曲线十分相似，有一个宽度相近且具有较小势能的区域及最优构象均位于苯环与分子骨架成夹角４０°左右．

AM1 semiempirical quantum mechanics calculation was used to study the motion of phenyl rings between ether ether bridge bonds and between ether ketone bridge binds. The calculated results show that potentional curves of phenyl rings in two cases are quite similar. Both have a region of nearly the same length and an optimum conformation in the position about 40°. Therefore, the crystallogrophically equivealent of the bridge bonds was explained theoritically.