TY - JOUR
T1 - Theoretical study of intermolecular magnetic interaction of chromium(V)-nitrido complex self-assembly with tetradentate Schiff base ligand
AU - Matsuoka, Naoki
AU - Yoshioka, Naoki
N1 - Funding Information:
This work was supported in part by a Grant-in-Aid for Scientific Research (B) 20310060 and Grant-in-Aid for Scientific Research on Innovation Areas 23110724 from the Ministry of Education, Culture, Sports, Science, and Technology, Japan .
PY - 2012/1/27
Y1 - 2012/1/27
N2 - A theoretical study of the intermolecular magnetic interaction of [CrN(salpn)] is discussed based on DFT calculations. The close contact between the 2p orbitals on the axial nitrogen and other 3d orbitals besides the 3d xy orbital on the adjacent chromium is effective for ferromagnetic coupling. The magnetic interaction is rationally explained by the significantly large spin polarization of the axial nitrogen.
AB - A theoretical study of the intermolecular magnetic interaction of [CrN(salpn)] is discussed based on DFT calculations. The close contact between the 2p orbitals on the axial nitrogen and other 3d orbitals besides the 3d xy orbital on the adjacent chromium is effective for ferromagnetic coupling. The magnetic interaction is rationally explained by the significantly large spin polarization of the axial nitrogen.
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U2 - 10.1016/j.cplett.2011.12.010
DO - 10.1016/j.cplett.2011.12.010
M3 - Article
AN - SCOPUS:84855872130
SN - 0009-2614
VL - 523
SP - 65
EP - 68
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -