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Comparative Study of the Thermal Stabilities of the Experimentally Known High-Valent Fe(IV) Compounds Fe(1-norbornyl) ₄ and Fe(cyclohexyl) ₄

https://doi.org/10.1021/acs.jpca.0c04055

Li, Huidong; Wang, Linshen; Hu, Yucheng; Zhang, Ze; Wan, Di; Fan, Qunchao; King, R. Bruce; Schaefer, Henry F. (August 2020, The Journal of Physical Chemistry A)

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Dispersion Effects in Stabilizing Organometallic Compounds: Tetra-1-norbornyl Derivatives of the First-Row Transition Metals as Exceptional Examples

https://doi.org/10.1021/acs.jpca.9b06769

Li, Huidong; Hu, Yucheng; Wan, Di; Zhang, Ze; Fan, Qunchao; King, R. Bruce; Schaefer, Henry F. (October 2019, The Journal of Physical Chemistry A)

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Unsaturation in binuclear iron carbonyl complexes of the split (3 + 2) five‐electron donor hydrocarbon ligand bicyclo[3.2.1]octa‐2,6‐dien‐4‐yl: Role of agostic hydrogen atoms

https://doi.org/10.1002/qua.26010

Wan, Di; Li, Huidong; Shi, Liming; Wu, Xueke; Fan, Qunchao; Feng, Hao; King, Robert Bruce; Schaefer, Henry F. (June 2019, International Journal of Quantum Chemistry)

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Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains

https://doi.org/10.1021/acs.jpca.9b03063

Fan, Qunchao; Li, Huidong; Fu, Jia; Fan, Zhixiang; Xu, Yonggen; Feng, Hao; Xie, Yaoming; King, R. Bruce; Schaefer, Henry F. (June 2019, The Journal of Physical Chemistry A)

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Butadiene as a ligand in open sandwich compounds

https://doi.org/10.1039/c7cp07379h

Fan, Qunchao; Fu, Jia; Li, Huidong; Feng, Hao; Sun, Weiguo; Xie, Yaoming; King, R. Bruce; Schaefer, Henry F. (January 2018, Physical Chemistry Chemical Physics)

Theoretical methods show that the lowest energy bis(butadiene)metal structures (C 4 H 6 ) 2 M (M = Ti to Ni) have a perpendicular relative orientation of the two butadiene ligands corresponding to a tetrahedral coordination of the central metal atom to the four CC double bonds of the butadiene ligands. Distribution of the metal d electrons in the resulting tetrahedral ligand field rationalizes the predicted spin states increasing monotonically from singlet to quartet from nickel to manganese and back from quartet to singlet from manganese to titanium.
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