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Łukasz Piękoś and Mariusz Paweł Mitoraj Theoretical description of dihydrogen/hydride and trihydride molybdocene complexes: An insight from static and molecular dynamics simulations Journal of Computational Chemistry 34

Version of Record online: 26 SEP 2012 | DOI: 10.1002/jcc.23129

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Molybdenocene (d2) complexes containing bridged (XMe2) cyclopentadienyl ligands, [(C5H4)2XMe2MoH3]+ can exist in two conformations, dihydrogen/hydride (H2/H) and trihydride (H3). Based on the Car–Parinello molecular dynamics simulations, the size of bridging substituent (XMe2, X = C, Si, Ge, Sn, Pb) plays a crucial role in determining dihydrogen/hydride [RIGHTWARDS ARROW] trihydride equilibrium. In addition, ETS-NOCV and QTAIM bonding analyses are performed to understand the origin of dynamic behavior of these complexes.

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