Dataset Information

A New Pt(II) Complex with Anionic s-Triazine Based NNO-Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies.

ABSTRACT: The reaction of PtCl2 with s-triazine-type ligand (HTriaz) (1:1) in acetone under heating afforded a new [Pt(Triaz)Cl] complex. Single-crystal X-ray diffraction analysis showed that the ligand (HTriaz) is an NNO tridentate chelate via two N-atoms from the s-triazine and hydrazone moieties and one oxygen from the deprotonated phenolic OH. The coordination environment of the Pt(II) is completed by one Cl-1 ion trans to the Pt-N(hydrazone). Hirshfeld surface analysis showed that the most dominant interactions are the H···H, H···C and O···H intermolecular contacts. These interactions contributed by 60.9, 11.2 and 8.3% from the whole fingerprint area, respectively. Other minor contributions from the Cl···H, C···N, N···H and C···C contacts were also detected. Among these interactions, the most significant contacts are the O···H, H···C and H···H interactions. The amounts of the electron transfer from the ligand groups to Pt(II) metal center were predicted using NBO calculations. Additionally, the electronic spectra were assigned based on the TD-DFT calculations.

SUBMITTER: Altowyan MS

PROVIDER: S-EPMC8911880 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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A New Pt(II) Complex with Anionic s-Triazine Based NNO-Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies.

Altowyan Mezna Saleh MS Soliman Saied M SM Lasri Jamal J Eltayeb Naser E NE Haukka Matti M Barakat Assem A El-Faham Ayman A

Molecules (Basel, Switzerland) 20220301 5

The reaction of PtCl2 with s-triazine-type ligand (HTriaz) (1:1) in acetone under heating afforded a new [Pt(Triaz)Cl] complex. Single-crystal X-ray diffraction analysis showed that the ligand (HTriaz) is an NNO tridentate chelate via two N-atoms from the s-triazine and hydrazone moieties and one oxygen from the deprotonated phenolic OH. The coordination environment of the Pt(II) is completed by one Cl-1 ion trans to the Pt-N ...[more]

PMID: 35268727

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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

A New Pt(II) Complex with Anionic s-Triazine Based NNO-Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies.

Publications

A New Pt(II) Complex with Anionic <i>s</i>-Triazine Based <i>NNO</i>-Donor Ligand: Synthesis, X-ray Structure, Hirshfeld Analysis and DFT Studies.

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