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Inside Cover, Volume 34, Issue 4
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23233
Subject(s) - hydride , ab initio , valence (chemistry) , atomic orbital , cover (algebra) , chemistry , computational chemistry , crystallography , computer science , physics , hydrogen , engineering , quantum mechanics , organic chemistry , electron , mechanical engineering
In the study by Łukasz Piȩkoś and Mariusz PawelPaweł Mitoraj on page 294 , ab initio Car‐Parrinello molecular dynamics simulations and static DFT calculations are performed to characterize ansa‐bridged molybdocene complexes [(C 5 H 4 ) 2 XMe 2 MoH 3 ] + for X = C, Si, Ge, Sn, and Pb. The bottom part of the cover presents the crucial role of the size of the ansa‐bridge, XMe 2 , on the equilibrium of dihydrogen/hydride (H2/H) ↔ trihydride (H3) for molybdocene complexes. The mechanism of breaking of dihydrogen is elucidated by deformation density channels (Δρ i ) originating from natural orbitals for chemical valence (NOCV) combined with an energy decomposition method (ETS). In the upper part of the image, subsequent dihydrogen bond activation is presented based on NOCVdeformation density channels.