| Publication Type |
Journal Article |
| Title |
Neutral nickel(II) complex bearing hemilabile N,S-donor ligands - structural, Hirshfeld surfaces and DFT studies |
| Authors |
Marwa Belkhiria Melek Hajji Ali Mechria Salima Moftah H. Elmgirhi Mohamed A. Habib Tiago F. C. Cruz Clara S. B. Gomes Pedro T. Gomes Radhouane Bel-Hadj-Tahar Taha Guerfel Moncef Msaddek |
| Groups |
IOARC |
| Journal |
MOLECULAR CRYSTALS AND LIQUID CRYSTALS |
| Year |
2021 |
| Month |
January |
| Volume |
709 |
| Number |
1 |
| Pages |
98-110 |
| Abstract |
A neutral complex, [bis(2,6-dimethyl-N-((thiophen-2-yl)methylene) benzenamine))]nickel(II) dibromide, has been synthesized and characterized. It was found that Ni(II) center is tetra-coordinated with two bromine atoms and two nitrogen atoms from two monodentate ligands. Single-crystal analysis revealed that supramolecular assembly is mainly maintained by weak non-conventional C-H center dot center dot center dot Br hydrogen bonding, pi center dot center dot center dot pi and C-H center dot center dot center dot pi intercontacts. Additionally, Hirshfeld surfaces were applied to visualize intermolecular interactions and quantify their individual contribution in the crystal packing. DFT-based reactivity calculations estimated the studied system as strong electrophile and/or strong nucleophile in polar organic reactions. Moreover, most reactive sites were predicted theoretically based on molecular electrostatic potential approach. |
| DOI |
http://dx.doi.org/10.1080/15421406.2020.1829311 |
| ISBN |
|
| Publisher |
|
| Book Title |
|
| ISSN |
1542-1406 |
| EISSN |
1563-5287 |
| Conference Name |
|
| Bibtex ID |
ISI:000613402500003 |
| Observations |
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