A simple rule to find nondisjoint NBMO degenerate systems for designing high-spin organic molecules
✍ Scribed by Yuriko Aoki; Akira Imamura
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 402 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
For predicting organic ferromagnetic substances, we propose a simple rule to estimate the possibility as a high-spin molecule, based on molecular orbital Ž . coefficients by the simple Huckel's nonbonding molecular orbital NBMO method for örganic conjugated systems. For the combination of several molecules in which each Ž . molecule has an NBMO, it was found that the NBMO levels s ␣ 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.