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- W2128382023 abstract "Zero-field splitting (ZFS) tensors (D tensors) of organic high-spin oligonitrenes/oligocarbenes up to spin-septet are quantitatively determined on the basis of quantum chemical calculations. The spin–orbit contributions, DSO tensors are calculated in terms of a hybrid CASSCF/MRMP2 approach, which was recently proposed by us. The spin–spin counterparts, DSS tensors are computed based on McWeeny–Mizuno’s equation in conjunction with the RODFT spin densities. The present calculations show that more than 10 % of ZFS arises from spin–orbit interactions in the high-spin nitrenes under study. Contributions of spin-bearing site–site interactions are estimated with the aid of a semi-empirical model for the D tensors and found to be ca. 5 % of the DSO tensor. The analysis of intermediate states reveal that the largest contributions to the calculated DSO tensors are attributed to intra-site spin flip excitations and delocalized π and π* orbitals play an important role in the inter-site spin–orbit interactions." @default.
- W2128382023 created "2016-06-24" @default.
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- W2128382023 date "2010-08-16" @default.
- W2128382023 modified "2023-10-16" @default.
- W2128382023 title "Spin-Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting Tensors" @default.
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- W2128382023 doi "https://doi.org/10.1002/cphc.201000492" @default.
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