Synthesis, Crystal Structure and DFT Studies of a New Dinuclear Ag(I)-Malonamide Complex

Saied M Soliman; Assem Barakat; Mohammad Shahidul Islam; Hazem A Ghabbour

doi:10.3390/molecules23040888

Synthesis, Crystal Structure and DFT Studies of a New Dinuclear Ag(I)-Malonamide Complex

Molecules. 2018 Apr 11;23(4):888. doi: 10.3390/molecules23040888.

Authors

Saied M Soliman^{1

2}, Assem Barakat^{3

4}, Mohammad Shahidul Islam⁵, Hazem A Ghabbour^{6

7}

Affiliations

¹ Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P. O. Box 344, Rabigh 21911, Saudi Arabia. saied1soliman@yahoo.com.
² Department of Chemistry, Faculty of Science, Alexandria University, P. O. Box 426, Ibrahimia 21321, Alexandria, Egypt. saied1soliman@yahoo.com.
³ Department of Chemistry, Faculty of Science, Alexandria University, P. O. Box 426, Ibrahimia 21321, Alexandria, Egypt. ambarakat@ksu.edu.sa.
⁴ Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. ambarakat@ksu.edu.sa.
⁵ Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. shahid10.amu@gmail.com.
⁶ Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P. O. Box 2457, Riyadh 11451, Saudi Arabia. ghabourh@yahoo.com.
⁷ Department of Medicinal Chemistry, Faculty of Pharmacy, Mansoura University, Mansoura 35516, Egypt. ghabourh@yahoo.com.

Abstract

The synthesis and structural aspects of a new dinuclear silver (I) complex with malonamide type ligand (L) is reported. Each Ag ion in the [Ag₂L₂(NO₃)₂]·H₂O complex is coordinated to two ligands, L, each acting as a bridged ligand via its two pyridine arms; Ag(I) acts as a connector between them. Two types of Ag-ligands close contacts were detected: Ag-N1, Ag-N4 from the two L units, and Ag-O5, Ag-O6 from the two nitrate anions, wherein both the nitrate ions are inside the cage formed by the [Ag₂L₂] unit. The coordination geometry around each Ag(I) is a distorted tetrahedron. The [Ag₂L₂(NO₃)₂] complex units are connected by weak intermolecular C-H…O interactions. The different intermolecular interactions were quantified using Hirshfeld surface analysis. Using two DFT methods (B3LYP and WB97XD), the nature and strength of the Ag-N and Ag-O interactions were described using atoms in molecules (AIM) and natural bond orbital (NBO) analyses. Topological parameters indicated that the strength of the two Ag-N bonds was similar, while that of the two Ag-O interactions were significantly different. Moreover, the Ag-N interactions have a predominant covalent character, while the Ag-O interactions are mainly ionic. The NBO analysis indicated that the most important anti-bonding Ag-orbital in these interactions has an s-orbital character.

Keywords: AIM; NBO; continuous shape measure; malonamide; silver (I) complex.

MeSH terms

Coordination Complexes / chemical synthesis*
Coordination Complexes / chemistry
Crystallography, X-Ray
Malonates / chemistry*
Models, Molecular
Molecular Structure
Silver / chemistry*

Substances

Coordination Complexes
Malonates
Silver
malonamide