Research output: Contribution to journal › Article › peer-review
Complexes trans-[MCl2(NCNMe2)2] (M = Pt 1, Pd 2) were cocrystallized with CHBr3 and CHI3, forming 1:2 adducts isomorphic with previously reported trans-[PtCl2(NCNMe2)2]·2CHI3. In all cases, the C-X···M (X = Br, I; M = Pd, Pt) metal-involving halogen bonding together with numerous chloride-halomethane halogen and hydrogen bonds were identified by single-crystal XRD experiments. Further DFT calculations and topological analysis of the electron density distribution within the framework of QTAIM method at the M06/DZP-DKH level of theory confirmed the existence of these interactions and their noncovalent nature. Estimated energies of such contacts vary from 1.6 to 3.1 kcal/mol.
Original language | English |
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Pages (from-to) | 5973-5980 |
Number of pages | 8 |
Journal | Crystal Growth and Design |
Volume | 18 |
Issue number | 10 |
DOIs | |
State | Published - Oct 2018 |
ID: 33237030