A simple rule to find nondisjoint NBMO degenerate systems for designing high-spin organic molecules
A simple rule to find nondisjoint NBMO degenerate systems for designing high-spin organic molecules
复制标题
寻找用于设计高自旋有机分子的非不相交 NBMO 简并系统的简单规则
DOI：
10.1002/(sici)1097-461x(1999)74:5
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发表时间：
1999
影响因子：
2.2
通讯作者：
A. Imamura
中科院分区：
文献类型：
--
作者：
Y. Aoki;A. Imamura
为了预测有机铁磁物质，我们提出了一个简单的规则来估计作为一个高自旋分子的可能性，基于分子轨道系数的简单休克尔的非键合分子轨道（NBMO）方法的有机共轭体系。对于每个分子都有一个NBMO的几个分子的组合，发现原始孤立分子的NBMO能级（e=α）通过一个分子中的星号原子和另一个分子中的非星号原子之间的键合而保持不变，而且这种NBMO简并系统比高自旋态更有优势.通过以这种方式组合几个分子，根据所包括的分子的数目N生成N个简并系统。在这样获得的超分子中，定义了表示具有铁磁性的程度的指数，并通过对几种模型分子的从头计算来检查其可靠性。Int J Quant Chem 74：491-502，1999
For predicting organic ferromagnetic substances, we propose a simple rule to estimate the possibility as a high-spin molecule, based on molecular orbital coefficients by the simple Huckel's nonbonding molecular orbital (NBMO) method for organic conjugated systems. For the combination of several molecules in which each molecule has an NBMO, it was found that the NBMO levels (e=α) of original isolated molecules are conserved by the linkage between a starred atom in one molecule and an unstarred atom in the other molecule and, moreover, this type of NBMO degenerate system can be preferable to the high-spin state. By combining several molecules in such a manner, N degenerate systems are generated according to the number of molecules included, N. In the supermolecule thus obtained, an index which represents the degree of possessing a ferromagnetic property is defined and its reliability is examined by ab initio calculations for several model molecules. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 491–502, 1999