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

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 [Ag?L?(NO?)?]·H?O 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 [Ag?L?] unit. The coordination geometry around each Ag(I) is a distorted tetrahedron. The [Ag?L?(NO?)?] 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.

SUBMITTER: Soliman SM

PROVIDER: S-EPMC6017368 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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

Soliman Saied M SM Barakat Assem A Islam Mohammad Shahidul MS Ghabbour Hazem A HA

Molecules (Basel, Switzerland) 20180411 4

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 insid ...[more]

PMID: 29641507

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Project description:The reaction of 4-hydroxyquinazoline (4HQZ) with aqueous solution of nitric acid afforded the corresponding quinazolinone-nitrate (4HQZN) complex in very good yield. The crystal structure of 4HQZN was determined and its structural and supramolecular structural aspects were analyzed. 4HQZN crystallized in the space group P21/c and monoclinic crystal system with one [4HQZ-H]+[NO3]- formula and Z = 4. Its supramolecular structure could be described as a 2D infinite layers in which the 4HQZN molecules are connected via N-H…O and C-H…O hydrogen bridges. Using DFT calculations, the relative stability of five suggested isomers of 4HQZN were predicted. It was found that the medium effects have strong impact not only on the isomers' stability but also on the structure of the 4HQZN. It was found that the structure of 4HQZN in DMSO and methanol matched well with the reported X-ray structure which shed the light on the importance of the intermolecular interactions on the isomers' stability. The structure of 4HQZN could be described as a proton transfer complex in which the nitrate anion acting as an e-donor whiles the protonated 4HQZ is an e-acceptor. In contrast, the structure of the isolated 4HQZN in gas phase and in cyclohexane could be described as a 4HQZ…HNO3 hydrogen bonded complex. Biological screening of the antioxidant, anticancer and antimicrobial activities of 4HQZ and 4HQZN was presented and compared. It was found that, 4HQZN has higher antioxidant activity (IC50 = 36.59 ± 1.23 µg/mL) than 4HQZ. Both of 4HQZ and 4HQZN showed cell growth inhibition against breast (MCF-7) and lung (A-549) carcinoma cell lines with different extents. The 4HQZ has better activity with IC50 of 178.08 ± 6.24 µg/mL and 119.84 ± 4.98 µg/mL, respectively. The corresponding values for 4HQZN are 249.87 ± 9.71 µg/mL and 237.02 ± 8.64 µg/mL, respectively. Also, the antibacterial and antifungal activities of 4HQZN are higher than 4HQZ against all studied microbes. The most promising result is for 4HQZN against A. fumigatus (MIC = 312.5 μg/mL).

Dataset Information

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

Publications

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

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