Synthesis, spectroscopic, electrochemical, DFT and SAR studies of nifuroxazide complexes with Pd(II), Pt(II) and Ru(II)

Ahmed M. Mansour

doi:10.1016/j.poly.2014.04.020

Synthesis, spectroscopic, electrochemical, DFT and SAR studies of nifuroxazide complexes with Pd(II), Pt(II) and Ru(II)

Ahmed M. Mansour

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

28 Citations (Scopus)

Abstract

[Ru(NIF)Cl₂(OH₂)₂]·4H₂O (1), and [M(NIF)Cl₂]·zH₂O (M(II) = Pd (2), z = 6; and Pt (3), z = 4) complexes (NIF = nifuroxazide) were synthesized, and characterized using elemental analysis, FT IR, ¹H NMR, UV-Vis, TG/DTA, magnetic, and conductivity measurements. NIF coordinated to the metal ions as a neutral bidentate ligand via CO, and hydrazone N. The experimental studies were correlated with the quantum chemical calculations performed at DFT/B3LYP/LANL2DZ level of theory. The natural charge of the Ru(II) ion was more reduced than the Pd(II), and Pt(II) ions suggesting the higher complexation ability of NIF towards the former ion. NIF showed two reversible reduction peaks in DMF at E_1/2 -0.75, and -1.26 V corresponding to the reduction of NO₂ to NHOH. Coordination of NIF (0.072 μmol/mL) to a Pd(II) center 2 (0.029 μmol/mL) led to important increase in the antibacterial activity. Structural-activity relationship suggested that E_LUMO, dipole moment and molecular electrostatic potential maps were the most significant descriptors for the correlation with the antibacterial activity.

Original language	English
Pages (from-to)	10-17
Number of pages	8
Journal	Polyhedron
Volume	78
DOIs	https://doi.org/10.1016/j.poly.2014.04.020
Publication status	Published - Aug 16 2014
Externally published	Yes

Keywords

Electrochemical
NBO
Nifuroxazide
SAR
TD-DFT

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

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10.1016/j.poly.2014.04.020

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title = "Synthesis, spectroscopic, electrochemical, DFT and SAR studies of nifuroxazide complexes with Pd(II), Pt(II) and Ru(II)",

abstract = "[Ru(NIF)Cl2(OH2)2]·4H2O (1), and [M(NIF)Cl2]·zH2O (M(II) = Pd (2), z = 6; and Pt (3), z = 4) complexes (NIF = nifuroxazide) were synthesized, and characterized using elemental analysis, FT IR, 1H NMR, UV-Vis, TG/DTA, magnetic, and conductivity measurements. NIF coordinated to the metal ions as a neutral bidentate ligand via CO, and hydrazone N. The experimental studies were correlated with the quantum chemical calculations performed at DFT/B3LYP/LANL2DZ level of theory. The natural charge of the Ru(II) ion was more reduced than the Pd(II), and Pt(II) ions suggesting the higher complexation ability of NIF towards the former ion. NIF showed two reversible reduction peaks in DMF at E1/2 -0.75, and -1.26 V corresponding to the reduction of NO2 to NHOH. Coordination of NIF (0.072 μmol/mL) to a Pd(II) center 2 (0.029 μmol/mL) led to important increase in the antibacterial activity. Structural-activity relationship suggested that ELUMO, dipole moment and molecular electrostatic potential maps were the most significant descriptors for the correlation with the antibacterial activity.",

keywords = "Electrochemical, NBO, Nifuroxazide, SAR, TD-DFT",

author = "Mansour, {Ahmed M.}",

year = "2014",

month = aug,

day = "16",

doi = "10.1016/j.poly.2014.04.020",

language = "English",

volume = "78",

pages = "10--17",

journal = "Polyhedron",

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publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Synthesis, spectroscopic, electrochemical, DFT and SAR studies of nifuroxazide complexes with Pd(II), Pt(II) and Ru(II)

AU - Mansour, Ahmed M.

PY - 2014/8/16

Y1 - 2014/8/16

N2 - [Ru(NIF)Cl2(OH2)2]·4H2O (1), and [M(NIF)Cl2]·zH2O (M(II) = Pd (2), z = 6; and Pt (3), z = 4) complexes (NIF = nifuroxazide) were synthesized, and characterized using elemental analysis, FT IR, 1H NMR, UV-Vis, TG/DTA, magnetic, and conductivity measurements. NIF coordinated to the metal ions as a neutral bidentate ligand via CO, and hydrazone N. The experimental studies were correlated with the quantum chemical calculations performed at DFT/B3LYP/LANL2DZ level of theory. The natural charge of the Ru(II) ion was more reduced than the Pd(II), and Pt(II) ions suggesting the higher complexation ability of NIF towards the former ion. NIF showed two reversible reduction peaks in DMF at E1/2 -0.75, and -1.26 V corresponding to the reduction of NO2 to NHOH. Coordination of NIF (0.072 μmol/mL) to a Pd(II) center 2 (0.029 μmol/mL) led to important increase in the antibacterial activity. Structural-activity relationship suggested that ELUMO, dipole moment and molecular electrostatic potential maps were the most significant descriptors for the correlation with the antibacterial activity.

AB - [Ru(NIF)Cl2(OH2)2]·4H2O (1), and [M(NIF)Cl2]·zH2O (M(II) = Pd (2), z = 6; and Pt (3), z = 4) complexes (NIF = nifuroxazide) were synthesized, and characterized using elemental analysis, FT IR, 1H NMR, UV-Vis, TG/DTA, magnetic, and conductivity measurements. NIF coordinated to the metal ions as a neutral bidentate ligand via CO, and hydrazone N. The experimental studies were correlated with the quantum chemical calculations performed at DFT/B3LYP/LANL2DZ level of theory. The natural charge of the Ru(II) ion was more reduced than the Pd(II), and Pt(II) ions suggesting the higher complexation ability of NIF towards the former ion. NIF showed two reversible reduction peaks in DMF at E1/2 -0.75, and -1.26 V corresponding to the reduction of NO2 to NHOH. Coordination of NIF (0.072 μmol/mL) to a Pd(II) center 2 (0.029 μmol/mL) led to important increase in the antibacterial activity. Structural-activity relationship suggested that ELUMO, dipole moment and molecular electrostatic potential maps were the most significant descriptors for the correlation with the antibacterial activity.

KW - Electrochemical

KW - NBO

KW - Nifuroxazide

KW - SAR

KW - TD-DFT

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DO - 10.1016/j.poly.2014.04.020

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JO - Polyhedron

JF - Polyhedron

ER -

Synthesis, spectroscopic, electrochemical, DFT and SAR studies of nifuroxazide complexes with Pd(II), Pt(II) and Ru(II)

Abstract

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