Research output: Contribution to journal › Article › peer-review
4-Bromo- A nd 4-iodo-5-nitrophthalonitriles (BNPN and INPN, respectively) were cocrystallized with the metal acetylacetonates [M(acac)2] (M = Pd (1), Pt (2)) to give the three adducts 1·2BNPN, 2·2BNPN, and 1·2INPN, exhibiting reverse arene sandwich solid-state structures. The inspection of the XRD data for the adducts revealed new types of (lone pair)[M]···Ï-hole noncovalent interactions, namely atom-directed C···dz2 [M] noncovalent contacts. In addition, C-X···(O,O) (X = I, Br) bifurcated halogen bonds (XBs) along with some other types of short contacts were recognized. The XRD experiments were supported by Hirshfeld surface analysis and DFT calculations: I.e., topological analysis of the electron density distribution within the framework of the QTAIM method at the ωB97XD/DZP-DKH level of theory. Estimated energies of all studied noncovalent contacts vary from 0.6 to 3.8 kcal/mol.
Original language | English |
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Pages (from-to) | 995-1008 |
Number of pages | 14 |
Journal | Crystal Growth and Design |
Volume | 20 |
Issue number | 2 |
Early online date | 19 Dec 2019 |
DOIs | |
State | Published - 5 Feb 2020 |
ID: 51282370