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Open AccessArticle

Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+

College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK
Author to whom correspondence should be addressed.
Inorganics 2019, 7(4), 52;
Received: 20 March 2019 / Revised: 2 April 2019 / Accepted: 4 April 2019 / Published: 12 April 2019
(This article belongs to the Special Issue Applications of Density Functional Theory in Inorganic Chemistry)
Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V–N clusters, [V4N4]+ and [V6N6]+, that have been identified in recent mass spectrometric experiments. Our calculations indicate that both clusters are based on cubane-like fragments of the rock-salt lattice. In the smaller [V4N4]+ cluster, the V–V bonding is delocalized over the tetrahedron, with net bond orders of 1/3 per V–V bond. In [V6N6]+, in contrast, the V–V bonding is strongly localized in the central V2N2 unit, which has a short V=V double bond. CASSCF calculations reveal that both localized and delocalized V–V bonds are highly multi-configurational. View Full-Text
Keywords: clusters; vanadium; density functional theory; CASSCF clusters; vanadium; density functional theory; CASSCF
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MDPI and ACS Style

He, P.; Zhang, J.-G.; McGrady, J.E. Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+. Inorganics 2019, 7, 52.

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