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

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posted on 2023-06-09, 08:51 authored by Khodayar Gholivand, Kaveh Farshadfar, S Mark Roe, Mahdieh Hosseini, Akram Gholami
Herein, we reported the synthesis of copper?I) 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, [Cu?NCS)?L1)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 p?p interactions and hydrogen bonds followed by CH?p, S?S and S?p 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.

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Publication status

  • Published

File Version

  • Published version

Journal

CrystEngComm

ISSN

1466-8033

Publisher

Royal Society of Chemistry

Issue

37

Volume

18

Page range

7104-7115

Department affiliated with

  • Biochemistry Publications

Full text available

  • Yes

Peer reviewed?

  • Yes

Legacy Posted Date

2017-11-15

First Open Access (FOA) Date

2017-11-15

First Compliant Deposit (FCD) Date

2017-11-15

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