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Complementary, Cooperative Ditopic Halogen Bonding and Electron Donor-Acceptor π-π Complexation in the Formation of Cocrystals
| Content Provider | MDPI |
|---|---|
| Author | Speetzen, Erin D. Nwachukwu, Chideraa I. Bowling, Nathan P. Bosch, Eric |
| Copyright Year | 2022 |
| Description | This study expands and combines concepts from two of our earlier studies. One study reported the complementary halogen bonding and π-π charge transfer complexation observed between isomeric electron rich 4-N,N-dimethylaminophenylethynylpyridines and the electron poor halogen bond donor, 1-(3,5-dinitrophenylethynyl)-2,3,5,6-tetrafluoro-4-iodobenzene while the second study elaborated the ditopic halogen bonding of activated pyrimidines. Leveraging our understanding on the combination of these non-covalent interactions, we describe cocrystallization featuring ditopic halogen bonding and π-stacking. Specifically, red cocrystals are formed between the ditopic electron poor halogen bond donor 1-(3,5-dinitrophenylethynyl)-2,4,6-triflouro-3,5-diiodobenzene and each of electron rich pyrimidines 2- and 5-(4-N,N-dimethyl-aminophenylethynyl)pyrimidine. The X-ray single crystal structures of these cocrystals are described in terms of halogen bonding and electron donor-acceptor π-complexation. Computations confirm that the donor-acceptor π-stacking interactions are consistently stronger than the halogen bonding interactions and that there is cooperativity between π-stacking and halogen bonding in the crystals. |
| Starting Page | 1527 |
| e-ISSN | 14203049 |
| DOI | 10.3390/molecules27051527 |
| Journal | Molecules |
| Issue Number | 5 |
| Volume Number | 27 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2022-02-24 |
| Access Restriction | Open |
| Subject Keyword | Molecules Ditopic Halogen Bonding Electron Donor Acceptor Complexation Pi-stacking Cooperative Halogen Bonding and Electron Donor Acceptor Complexation Complementary Halogen Bonding and Electron Donor Acceptor Complexation Charge-transfer Complexation Tetrel Bonding |
| Content Type | Text |
| Resource Type | Article |
