Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 18, 2019
Previous Article Next Article

Lone pair⋯π interaction versus σ-hole appearance in metal-bonded halogens

Author affiliations

Abstract

Three discrete complexes of ZnX2 and L2,5-F including [ZnCl2(L2,5-F)2], 1, [ZnBr2(L2,5-F)2], 2 and [ZnI2(L2,5-F)2], 3, in which L2,5-F is N-(2,5-difluorophenyl)-2-pyrazinecarboxamide, have been synthesized and characterized. The crystal structure data resulting from X-ray diffraction reveal the fundamental difference in the coordination sphere and supramolecular architecture of these compounds in comparison with homologous mercury complexes. Results clearly show that in all three coordination compounds, metal-bound halides have interacted with π systems through a negative electrostatic region. In addition, geometric parameters verify the lone pair⋯π nature of this halogen⋯π interaction. To provide clear insight, the NCI approach for these interactions has been performed. According to NCI analysis, halide-involved interactions, including Zn–X⋯πpyz and C–H⋯I–Zn, play a significant role in the supramolecular architecture of zinc(II) complexes and interactions of fluorine are of no importance in supramolecular assembly.

Graphical abstract: Lone pair⋯π interaction versus σ-hole appearance in metal-bonded halogens

Back to tab navigation

Supplementary files

Article information


Submitted
19 Oct 2018
Accepted
13 Mar 2019
First published
21 Mar 2019

CrystEngComm, 2019,21, 2929-2939
Article type
Paper

Lone pair⋯π interaction versus σ-hole appearance in metal-bonded halogens

H. R. Khavasi and N. Rahimi, CrystEngComm, 2019, 21, 2929
DOI: 10.1039/C8CE01795F

Social activity

Search articles by author

Spotlight

Advertisements