Butadiene as a ligand in open sandwich compounds

Qunchao Fan; Jia Fu; Huidong Li; Hao Feng; Weiguo Sun; Yaoming Xie; R. Bruce King; Henry F. Schaefer

doi:10.1039/C7CP07379H

Butadiene as a ligand in open sandwich compounds

Qunchao Fan,^a Jia Fu,^a Huidong Li,^a Hao Feng,*^a Weiguo Sun,^a Yaoming Xie,^b R. Bruce King*^b and Henry F. Schaefer^b

Author affiliations

* Corresponding authors

^a School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, China
E-mail: fenghao@mail.xhu.edu.cn

^b Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, USA
E-mail: rbking@chem.uga.edu

Abstract

Theoretical methods show that the lowest energy bis(butadiene)metal structures (C₄H₆)₂M (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 [double bond, length as m-dash] 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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Publication details

The article was received on 31 Oct 2017, accepted on 24 Jan 2018 and first published on 24 Jan 2018

Article type: Paper

DOI: 10.1039/C7CP07379H

Citation: Phys. Chem. Chem. Phys., 2018,20, 5683-5691

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Butadiene as a ligand in open sandwich compounds

Q. Fan, J. Fu, H. Li, H. Feng, W. Sun, Y. Xie, R. B. King and H. F. Schaefer, Phys. Chem. Chem. Phys., 2018, 20, 5683
DOI: 10.1039/C7CP07379H
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Physical Chemistry Chemical Physics

Butadiene as a ligand in open sandwich compounds

Abstract

Supplementary files

Publication details

Butadiene as a ligand in open sandwich compounds

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