Synthesis, crystal structure and DFT calculations of bis(1,3-diazinane-2-thione-κS)dicyanido disilver(I), [{Ag(Diaz)2}{Ag(CN)2}]

Arturo Espinosa Ferao; Fozia Afzal; Sumaira Aslam; Iram Khushi Muhammad; Ejaz; Islam Ullah Khan; Mohammed Fettouhi; Anvarhusein A. Isab; Saeed Ahmad

doi:10.1016/j.poly.2015.10.028

Synthesis, crystal structure and DFT calculations of bis(1,3-diazinane-2-thione-κS)dicyanido disilver(I), [{Ag(Diaz)₂}{Ag(CN)₂}]

Arturo Espinosa Ferao^*, Fozia Afzal, Sumaira Aslam, Iram Khushi Muhammad, Ejaz, Islam Ullah Khan, Mohammed Fettouhi, Anvarhusein A. Isab, Saeed Ahmad

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

Abstract

A silver(I) complex containing cyanide and diazinane-2-thione (Diaz) ligands, [Ag(Diaz)₂Ag(CN)₂] (1) was prepared and its crystal structure was determined. The compound crystallizes in the orthorhombic space group, Pnma. The structure of the complex consists of [Ag(Diaz)₂]⁺ cationic and [Ag(CN)₂]^- anionic units, which are associated through Ag-NC and argentophilic interactions to form a two dimensional polymeric network. An upfield shift in the C=S resonance of Diaz in ¹³C NMR and downfield shift in N-H resonance in ¹H NMR are consistent with sulfur coordination to silver(I). The appearance of a band around 2100 cm^-1 in IR and a resonance at 143 ppm in ¹³C NMR indicates the binding of cyanide to silver(I). DFT calculations on model head-to-tail dimeric systems mimic the bridging behavior of the [Ag(CN)₂]^- anionic units that connect the metal center of the cationic unit by N→Ag coordination in one N terminus, whereas the other terminal N atom is involved in hydrogen bonding towards Diaz H atoms.

Original language	English
Pages (from-to)	299-304
Number of pages	6
Journal	Polyhedron
Volume	110
DOIs	https://doi.org/10.1016/j.poly.2015.10.028
State	Published - 28 May 2016

Bibliographical note

Publisher Copyright:
© 2015 Elsevier Ltd. All rights reserved.

Keywords

Argentophilicity
Diazinane-2-thione
Silver(I)
Theoretical calculations
X-ray structure

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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10.1016/j.poly.2015.10.028

Cite this

@article{7cd1feedfb6c46bc9ea513b168f1c514,

title = "Synthesis, crystal structure and DFT calculations of bis(1,3-diazinane-2-thione-κS)dicyanido disilver(I), [\{Ag(Diaz)2\}\{Ag(CN)2\}]",

abstract = "A silver(I) complex containing cyanide and diazinane-2-thione (Diaz) ligands, [Ag(Diaz)2Ag(CN)2] (1) was prepared and its crystal structure was determined. The compound crystallizes in the orthorhombic space group, Pnma. The structure of the complex consists of [Ag(Diaz)2]+ cationic and [Ag(CN)2]- anionic units, which are associated through Ag-NC and argentophilic interactions to form a two dimensional polymeric network. An upfield shift in the C=S resonance of Diaz in 13C NMR and downfield shift in N-H resonance in 1H NMR are consistent with sulfur coordination to silver(I). The appearance of a band around 2100 cm-1 in IR and a resonance at 143 ppm in 13C NMR indicates the binding of cyanide to silver(I). DFT calculations on model head-to-tail dimeric systems mimic the bridging behavior of the [Ag(CN)2]- anionic units that connect the metal center of the cationic unit by N→Ag coordination in one N terminus, whereas the other terminal N atom is involved in hydrogen bonding towards Diaz H atoms.",

keywords = "Argentophilicity, Diazinane-2-thione, Silver(I), Theoretical calculations, X-ray structure",

author = "\{Espinosa Ferao\}, Arturo and Fozia Afzal and Sumaira Aslam and Muhammad, \{Iram Khushi\} and Ejaz and Khan, \{Islam Ullah\} and Mohammed Fettouhi and Isab, \{Anvarhusein A.\} and Saeed Ahmad",

year = "2016",

month = may,

day = "28",

doi = "10.1016/j.poly.2015.10.028",

language = "English",

volume = "110",

pages = "299--304",

journal = "Polyhedron",

issn = "0277-5387",

}

TY - JOUR

T1 - Synthesis, crystal structure and DFT calculations of bis(1,3-diazinane-2-thione-κS)dicyanido disilver(I), [{Ag(Diaz)2}{Ag(CN)2}]

AU - Espinosa Ferao, Arturo

AU - Afzal, Fozia

AU - Aslam, Sumaira

AU - Muhammad, Iram Khushi

AU - Ejaz,

AU - Khan, Islam Ullah

AU - Fettouhi, Mohammed

AU - Isab, Anvarhusein A.

AU - Ahmad, Saeed

PY - 2016/5/28

Y1 - 2016/5/28

N2 - A silver(I) complex containing cyanide and diazinane-2-thione (Diaz) ligands, [Ag(Diaz)2Ag(CN)2] (1) was prepared and its crystal structure was determined. The compound crystallizes in the orthorhombic space group, Pnma. The structure of the complex consists of [Ag(Diaz)2]+ cationic and [Ag(CN)2]- anionic units, which are associated through Ag-NC and argentophilic interactions to form a two dimensional polymeric network. An upfield shift in the C=S resonance of Diaz in 13C NMR and downfield shift in N-H resonance in 1H NMR are consistent with sulfur coordination to silver(I). The appearance of a band around 2100 cm-1 in IR and a resonance at 143 ppm in 13C NMR indicates the binding of cyanide to silver(I). DFT calculations on model head-to-tail dimeric systems mimic the bridging behavior of the [Ag(CN)2]- anionic units that connect the metal center of the cationic unit by N→Ag coordination in one N terminus, whereas the other terminal N atom is involved in hydrogen bonding towards Diaz H atoms.

AB - A silver(I) complex containing cyanide and diazinane-2-thione (Diaz) ligands, [Ag(Diaz)2Ag(CN)2] (1) was prepared and its crystal structure was determined. The compound crystallizes in the orthorhombic space group, Pnma. The structure of the complex consists of [Ag(Diaz)2]+ cationic and [Ag(CN)2]- anionic units, which are associated through Ag-NC and argentophilic interactions to form a two dimensional polymeric network. An upfield shift in the C=S resonance of Diaz in 13C NMR and downfield shift in N-H resonance in 1H NMR are consistent with sulfur coordination to silver(I). The appearance of a band around 2100 cm-1 in IR and a resonance at 143 ppm in 13C NMR indicates the binding of cyanide to silver(I). DFT calculations on model head-to-tail dimeric systems mimic the bridging behavior of the [Ag(CN)2]- anionic units that connect the metal center of the cationic unit by N→Ag coordination in one N terminus, whereas the other terminal N atom is involved in hydrogen bonding towards Diaz H atoms.

KW - Argentophilicity

KW - Diazinane-2-thione

KW - Silver(I)

KW - Theoretical calculations

KW - X-ray structure

UR - https://www.scopus.com/pages/publications/84947919661

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DO - 10.1016/j.poly.2015.10.028

M3 - Article

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JO - Polyhedron

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