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
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 -