A coordination strategy to realize a sextuply-bonded complex

• Chen, Yue

• Hasegawa, Jun-ya

• Yamaguchi, Kazuya

• Sakaki, Shigeyoshi

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.

Journal

• Physical Chemistry Chemical Physics

  Physical Chemistry Chemical Physics 19 (23), 14947-14954, 2017-04-20

  Royal Society of Chemistry

Keywords

• Physical and Theoretical Chemistry
• General Physics and Astronomy

Details

• CRID: 1050282814000773248
• NII Article ID: 120006456411
• DOI: 10.1039/c7cp00871f
• ISSN: 14639084
• ISSN: 14639076
• HANDLE: 2115/68853
• Web Site: http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP00871F
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • Crossref
  • CiNii Articles
  • KAKEN