TY - JOUR
T1 - Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach
AU - Onitsuka, Shohei
AU - Aoki, Yuriko
N1 - Funding Information:
This work was supported by Japan Science and Technology Agency, CREST, and partly by a Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology of Japan. The authors thank Mr. Daisuke Konishi, student of graduate school of Hiroshima University, for fruitful discussions and calculations in the beginning of this research. All calculations were performed on the Linux PC cluster in our laboratory and on parallel computers in the Research Institute for Information Technology of Kyushu University.
PY - 2011/12
Y1 - 2011/12
N2 - 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.
AB - 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.
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U2 - 10.1007/s00214-011-1037-2
DO - 10.1007/s00214-011-1037-2
M3 - Article
AN - SCOPUS:81855193974
SN - 1432-881X
VL - 130
SP - 789
EP - 806
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 4-6
ER -