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Frontispiece: A Valence‐Delocalised Osmium Dimer capable of Dinitrogen Photocleavage: Ab Initio Insights into Its Electronic Structure
Author(s) -
Krewald Vera,
González Leticia
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201882067
Subject(s) - osmium , dimer , chemistry , ab initio , excited state , dissociation (chemistry) , valence (chemistry) , metal , electronic structure , molecule , ab initio quantum chemistry methods , bond dissociation energy , computational chemistry , crystallography , photochemistry , catalysis , atomic physics , ruthenium , organic chemistry , physics
The activation of dinitrogen , a very stable and hence abundant molecule, is usually achieved with heat as the energy source. Over the past years, synthetic examples for light‐induced N 2 splitting have been found: the photoactivation of M 2 (μ‐η 1 ‐η 1 ‐N 2 )‐containing complexes leads to metal nitrido species, which are versatile intermediates for the subsequent utilization of N atoms. Multiconfigurational computational chemistry was used to characterize the electronic ground and excited states along the N‐N dissociation path of a mixed‐valent osmium dimer. For more information, see the Full Paper by V. Krewald and L. González on page 5112 ff.