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A coordination strategy to realize a sextuply-bonded complex

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/68853

Title: A coordination strategy to realize a sextuply-bonded complex
Authors: Chen, Yue Browse this author
Hasegawa, Jun-ya Browse this author →KAKEN DB
Yamaguchi, Kazuya Browse this author
Sakaki, Shigeyoshi Browse this author
Issue Date: 20-Apr-2017
Publisher: Royal Society of Chemistry
Journal Title: Physical Chemistry Chemical Physics
Volume: 19
Issue: 23
Start Page: 14947
End Page: 14954
Publisher DOI: 10.1039/C7CP00871F
PMID: 28492645
Abstract: Synthesis of higher-order multiple bond is a great challenge in chemistry. However, no stable compound with a sextuple bond has been reported, except for Mo2 in an inert matrix at low temperature. Here, we propose a strategy to construct a sextuple bond in a dinuclear transition metal complex based on the complete active space second-order perturbation theory (CASPT2) and density functional theory calculations. When the dinuclear core M2 (M = W, Mo, and Re+) is capped by two neutral electron-donating ligands at both M-M ends, a sextuple bond can be realized. The proposed ligands stabilize the M2 core by the coordination, conserve the six bonding orbitals in the occupied space, and suppress the weight of the δ-δ* excited electron configuration. Calculated large formation energies of these complexes indicate the large possibility of the synthesis. Electronic structure and sextuply bonding interactions are analyzed in detail.
Type: article (author version)
URI: http://hdl.handle.net/2115/68853
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 長谷川 淳也

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