TY - JOUR
T1 - Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair
AU - Takano, Yu
AU - Taniguchi, Takeshi
AU - Isobe, Hiroshi
AU - Kubo, Takashi
AU - Morita, Yasushi
AU - Yamamoto, Kagetoshi
AU - Nakasuji, Kazuhiro
AU - Takui, Takeji
AU - Yamaguchi, Kizashi
N1 - Funding Information:
This work has been supported by a Grant-in-Aid for Scientific Research on Priority Areas (No. 10149105 `Metal Assembled Complexes') from the Ministry of Education, Culture, Sports, Science and Technology, Japan. Y.T. was also supported by Research Fellowships of Japan Society for the Promotion of Science for Young Scientists.
PY - 2002/5/24
Y1 - 2002/5/24
N2 - UHF, spin-polarized DFT, and CASSCF calculations have been performed for a 2,5,8-tri-t-butylphenalenyl radical dimeric pair and its simplified model to elucidate the characteristics of chemical bonding and the origin of strong antiferromagnetic coupling. The results show that the SOMO-SOMO overlap interaction is responsible for the strong antiferromagnetic interaction and intermediate covalent-bonding between the phenalenyl radicals. The t-butyl groups in the three β-positions hardly affect the magnetic coupling, simply playing steric hindrances in a crystalline state. Chemical indices can explain the bonding character and the efficiency of the electron correlation for the dimeric pair.
AB - UHF, spin-polarized DFT, and CASSCF calculations have been performed for a 2,5,8-tri-t-butylphenalenyl radical dimeric pair and its simplified model to elucidate the characteristics of chemical bonding and the origin of strong antiferromagnetic coupling. The results show that the SOMO-SOMO overlap interaction is responsible for the strong antiferromagnetic interaction and intermediate covalent-bonding between the phenalenyl radicals. The t-butyl groups in the three β-positions hardly affect the magnetic coupling, simply playing steric hindrances in a crystalline state. Chemical indices can explain the bonding character and the efficiency of the electron correlation for the dimeric pair.
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U2 - 10.1016/S0009-2614(02)00537-7
DO - 10.1016/S0009-2614(02)00537-7
M3 - Article
AN - SCOPUS:0037166080
VL - 358
SP - 17
EP - 23
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -