Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters

Autor:	Emmanuel D. Simandiras, Dimitrios G. Liakos
Rok vydání:	2013
Předmět:	Metal Crystallography Chemistry Computational chemistry visual_art Hydrogen molecule Significant part visual_art.visual_art_medium General Physics and Astronomy Molecule Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 583:18-22
ISSN:	0009-2614
Popis:	A new type of Kubas nonclassical molecular hydrogen complex involving two metallic centers is predicted by extensive DFT calculations, using five accurate functionals. The interaction consists of a four centre bond involving two metal atoms and the H2 molecule, the latter retaining a significant part of its molecular nature. [Mo2Cl8(μ-H2)]2− and [Mo2(CO)8(μ-H2)] are two examples that are found to be stable.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ff4d8a352ca83bcc1a5759ad9c582292 https://doi.org/10.1016/j.cplett.2013.07.072 Zobrazit plný text záznamu Full Text from ScienceDirect