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- W2000685611 abstract "Stable carbene:bis(9-(10-phenyl)anthryl)carbene and model carbenes of which have been investigated by ab initio MO and Crystal orbital calculations. By hybrid density-functional calculation (B3LYP/4-31G) the carbene has character as a triplet carbene than a triplet diradical. Based on calculations on this carbene, a polycarbene is contrived to investigate interactions of carbenes, which are stabilized by aromatic rings. They have interacted with each other in antiferromagnetic fashion by both B3LYP MO and Crystal orbital calculations. Their magnetic interactions have been varied as the conformational changes of the aromatic rings, which have been evaluated by the effective exchange integral J(AP) based on the Heisenberg Hamiltonian. To describe the behavior AO-approach has been introduced and has worked efficiently." @default.
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- W2000685611 date "2003-07-01" @default.
- W2000685611 modified "2023-10-18" @default.
- W2000685611 title "Hybrid density-functional theory studies on stable polycarbenes" @default.
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- W2000685611 doi "https://doi.org/10.1016/s0277-5387(03)00209-2" @default.
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