A simple predictive model for planar vibrations of polycyclic benzenoid hydrocarbons
A simple predictive model for planar vibrations of polycyclic benzenoid hydrocarbons
复制标题
多环苯烃平面振动的简单预测模型
DOI：
10.1063/1.461626
复制
发表时间：
1991
影响因子：
4.4
通讯作者：
K. Ohno
中科院分区：
文献类型：
--
作者：
K. Ohno
设计了一个非常简单的力场模型，可以应用于各种平面苯型烃的预测，直到无限大，除了六方环的拓扑连接外，没有任何修改和额外的知识。该模型只涉及八个潜在的参数，包括CC，CH，CCC，和CCH拉伸，CC-CCC和CC-CCH弯曲，和两个常数的共轭效应是必不可少的强相关的集体运动的CC键的描述。CC-CC相互作用常数的标准参数集被发现是在良好的协议与实验确定的Ozkabak和古德曼和那些从标度量子力学（SQM）计算Pulay等人的苯。在本模型中的力常数的标准集被证明是几乎完全可转移的典型benzodiazole已知的平面振动。值得注意的是，与SQM方法相比，本模型给出了一个小的差异。
A very simple force field model is designed to be applied as a predictive means to all kinds of planar benzenoid hydrocarbons to the infinite size without any modifications and extra knowledge except for topological connections of hexagonal rings. The model involves only eight potential parameters including CC, CH, CCC, and CCH stretchings, CC–CCC and CC–CCH bendings, and two constants for conjugation effects which are essential for the description of strongly correlated collective motions of CC bonds. The CC–CC interaction constants in the standard set of parameters were found to be in good agreement with those for benzene experimentally determined by Ozkabak and Goodman and those obtained from scaled quantum mechanical (SQM) calculations by Pulay et al. The standard set of force constants in the present model were shown to be almost completely transferable for the known planar vibrations of typical benzenoids. It is of note that in comparison with the SQM method the present model gives a small differenc...