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Descripción

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.

Pertenece a

Hokkaido University Collection of Scholarly and Academic Papers  

Autor(es)

Chen, Yue -  Hasegawa, Jun -  ya -  Yamaguchi, Kazuya -  Sakaki, Shigeyoshi - 

Id.: 71231178

Idioma: inglés  - 

Versión: 1.0

Estado: Final

Palabras clave431 - 

Tipo de recurso: article (author version)  - 

Tipo de Interactividad: Expositivo

Nivel de Interactividad: muy bajo

Audiencia: Estudiante  -  Profesor  -  Autor  - 

Estructura: Atomic

Coste: no

Copyright: sí

Requerimientos técnicos:  Browser: Any - 

Fecha de contribución: 21-abr-2018

Contacto:

Localización:
* Physical Chemistry Chemical Physics, 19(23): 14947-14954

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