For predicting the characteristics of organic ferromagnetic substances, we have previously proposed a simple rule for conjugated organic molecules based on molecular orbital coefficients by the simple Hückel's nonbonding molecular orbital (NBMO) method. In this work, we extended the rule to systems including heteroatoms to become more widely applicable to various magnetic polymers. It was proven that the linkage between molecules having an NBMO conserves the original NBMO levels even for the supermolecule after the linkage. In addition, we have also proposed an index to estimate the amount of possessing ferromagnetic property. The reliability of the rule and index is examined by applying both the density functional theory (DFT) with functional methods, i.e., B3LYP, B3PW91, BLYP, PBEPBE, and PBEP86, and the complete active space SCF (CASSCF) calculations to several model molecules.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry