Journal ArticleDOI
Crystal structures of Cs3Cr2Br9, Cs3Mo2Cl9, and Cs3Mo2Br9
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This article is published in Inorganic Chemistry.The article was published on 1971-07-01. It has received 59 citations till now. The article focuses on the topics: Tetragonal crystal system & Wurtzite crystal structure.read more
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Book ChapterDOI
The Structural and Magnetic Properties of First‐Row Transition‐Metal Dimers Containing Hydroxo, Substituted Hydroxo, and Halogen Bridges
Journal ArticleDOI
Broken-Symmetry and Approximate Spin-Projected Potential Energy Curves for Bimetallic Systems: A Density Functional Study of M2Cl9, M = CrIII, MoIII, WIII, and ReIV
TL;DR: In this article, the potential energy curves for the title compounds are examined using broken-symmetry approximate density functional theory, and three distinct regions can be identified, depending on which subsets (σ or δπ) of the metal-based valence electrons are delocalized.
Journal ArticleDOI
Probing the Balance between Localization and Delocalization of the Metal-Based Electrons in Face-Shared Bioctahedral Complexes.
TL;DR: The overall trend is toward greater localization of the metal-based electrons in complexes of the manganese triad, where metal-metal interactions range from strong multiple bonding to weak antiferromagnetic coupling.
Journal ArticleDOI
DFT and metal-metal bonding: a dys-functional treatment for multiply charged complexes?
Simon Petrie,Robert Stranger +1 more
TL;DR: VWN+B-LYP is the preferred method for structural characterization of triply or more highly charged dinuclear complexes, while orthodox approaches such as PBE perform best for neutral or mildly charged complexes.
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