Investigation of structure-directing interactions within copper(i)thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach

Gholivand, Khodayar, Farshadfar, Kaveh, Roe, S Mark, Hosseini, Mahdieh and Gholami, Akram (2016) Investigation of structure-directing interactions within copper(i)thiocyanate complexes through X-ray analyses and non-covalent interaction (NCI) theoretical approach. CrystEngComm, 18 (37). pp. 7104-7115. ISSN 1466-8033

[img] PDF - Published Version
Available under License Creative Commons Attribution.

Download (6MB)

Abstract

Herein, we reported the synthesis of copperIJI) thiocyanate complexes with ortho-pyridinyl carbohydrazones containing a thiophene (L1) or a furyl ring (L2) as a mixture of two different crystals for each compound, linkage isomers of C1N, [CuIJNCS)IJL1)PPh3] and C1S, [Cu(SCN)(L1)PPh3], for L1, whereas monomeric and polymeric structures C2N, [Cu(NCS)(L2)PPh3], and C2P, [–(NCS)Cu(L2)–]n, for L2. Crystallographic information and theoretical calculations, mainly noncovalent interaction reduced density gradient (NCI-RDG) analyses, were pursued to generate a profound understanding of the structure-directing interactions in these complexes. The supramolecular assemblies are first driven by cooperative π⋯π interactions and hydrogen bonds followed by CH⋯π, S⋯S and S⋯π linkages. In the case of the linkage isomers, intermolecular interactions may have a significant role in the formation of the less stable S-bound isomer C1S.

Item Type: Article
Schools and Departments: School of Life Sciences > Biochemistry
Depositing User: Mark Roe
Date Deposited: 15 Nov 2017 14:08
Last Modified: 22 Nov 2017 08:11
URI: http://sro.sussex.ac.uk/id/eprint/71266

View download statistics for this item

📧 Request an update