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A coordination strategy to realize a sextuply-bonded complex
| 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)
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Submitter: 長谷川 淳也
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