Published June 1, 2018
| Version v1
Journal article
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Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2
Authors/Creators
- 1. Department of Chemistry, University of Jyväskylä, P.O. Box 35, FI-40014, Finland
- 2. Saint Petersburg State University, Universitetskaya Nab. 7/9, 199034 Saint Petersburg, Russian Federation
Description
The crystal structure of [Cu2(μ-O)(μ-I)2(CNXyl)4] · I2 (2 · I2) was determined from single-crystal X-ray diffraction data. The adduct 2 · I2 represents the first example of structurally characterized isocyanidecopper(II) complexes. In the structure of 2 · I2, 2 forms independent chains connected through molecular iodine via I · · · I–I · · · I halogen bonding. The DFT calculations and topological analysis of the electron density distribution within the formalism of Bader’s theory (QTAIM method) were performed for model complex 2 · I2 and the
obtained results allowed the attribution of these contacts to moderate strength (3.8–5.3 kcal/mol) non-covalent contacts exhibiting some covalent character.