Molecular structure and spectroscopic properties of novel manganese(II) complex with sulfamethazine drug

Ahmed M. Mansour

doi:10.1016/j.molstruc.2012.09.048

Molecular structure and spectroscopic properties of novel manganese(II) complex with sulfamethazine drug

Ahmed M. Mansour

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

38 Citations (Scopus)

Abstract

[MnLCl(H₂O)₃]·H₂O complex (HL = 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide, sulfamethazine) has been synthesized and characterized by elemental analysis, TG/DTA, MS, FT-IR, UV-Vis, magnetic, electrochemical, and X-ray powder diffraction. The experimental studies were complemented by quantum chemical calculations at DFT/B3LYP level of theory. Sulfamethazine behaves as a mono-negatively bidentate ligand and interacts with Mn(II) ion through sulfonamidic (N15) and pyrimidic (N23) nitrogen atoms. Electronic structures were investigated using TD-DFT method and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. The voltammogram of NaL shows one irreversible one-electron process due to oxidation of p-amino group, and one anodic peak characteristic of reduction of SO₂ group. The synthesized complex, in comparison to the parent drug, was screened for its antibacterial activity.

Original language	English
Pages (from-to)	114-123
Number of pages	10
Journal	Journal of Molecular Structure
Volume	1035
DOIs	https://doi.org/10.1016/j.molstruc.2012.09.048
Publication status	Published - Mar 13 2013
Externally published	Yes

Keywords

Antibacterial
DFT
Electrochemical
MEP
NBO
Sulfamethazine

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

Access to Document

10.1016/j.molstruc.2012.09.048

Cite this

@article{1bae41a66305450e9cf368477f2a1eb5,

title = "Molecular structure and spectroscopic properties of novel manganese(II) complex with sulfamethazine drug",

abstract = "[MnLCl(H2O)3]·H2O complex (HL = 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide, sulfamethazine) has been synthesized and characterized by elemental analysis, TG/DTA, MS, FT-IR, UV-Vis, magnetic, electrochemical, and X-ray powder diffraction. The experimental studies were complemented by quantum chemical calculations at DFT/B3LYP level of theory. Sulfamethazine behaves as a mono-negatively bidentate ligand and interacts with Mn(II) ion through sulfonamidic (N15) and pyrimidic (N23) nitrogen atoms. Electronic structures were investigated using TD-DFT method and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. The voltammogram of NaL shows one irreversible one-electron process due to oxidation of p-amino group, and one anodic peak characteristic of reduction of SO2 group. The synthesized complex, in comparison to the parent drug, was screened for its antibacterial activity.",

keywords = "Antibacterial, DFT, Electrochemical, MEP, NBO, Sulfamethazine",

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

year = "2013",

month = mar,

day = "13",

doi = "10.1016/j.molstruc.2012.09.048",

language = "English",

volume = "1035",

pages = "114--123",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Molecular structure and spectroscopic properties of novel manganese(II) complex with sulfamethazine drug

AU - Mansour, Ahmed M.

PY - 2013/3/13

Y1 - 2013/3/13

N2 - [MnLCl(H2O)3]·H2O complex (HL = 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide, sulfamethazine) has been synthesized and characterized by elemental analysis, TG/DTA, MS, FT-IR, UV-Vis, magnetic, electrochemical, and X-ray powder diffraction. The experimental studies were complemented by quantum chemical calculations at DFT/B3LYP level of theory. Sulfamethazine behaves as a mono-negatively bidentate ligand and interacts with Mn(II) ion through sulfonamidic (N15) and pyrimidic (N23) nitrogen atoms. Electronic structures were investigated using TD-DFT method and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. The voltammogram of NaL shows one irreversible one-electron process due to oxidation of p-amino group, and one anodic peak characteristic of reduction of SO2 group. The synthesized complex, in comparison to the parent drug, was screened for its antibacterial activity.

AB - [MnLCl(H2O)3]·H2O complex (HL = 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide, sulfamethazine) has been synthesized and characterized by elemental analysis, TG/DTA, MS, FT-IR, UV-Vis, magnetic, electrochemical, and X-ray powder diffraction. The experimental studies were complemented by quantum chemical calculations at DFT/B3LYP level of theory. Sulfamethazine behaves as a mono-negatively bidentate ligand and interacts with Mn(II) ion through sulfonamidic (N15) and pyrimidic (N23) nitrogen atoms. Electronic structures were investigated using TD-DFT method and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. The voltammogram of NaL shows one irreversible one-electron process due to oxidation of p-amino group, and one anodic peak characteristic of reduction of SO2 group. The synthesized complex, in comparison to the parent drug, was screened for its antibacterial activity.

KW - Antibacterial

KW - DFT

KW - Electrochemical

KW - MEP

KW - NBO

KW - Sulfamethazine

UR - http://www.scopus.com/inward/record.url?scp=84867311845&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84867311845&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2012.09.048

DO - 10.1016/j.molstruc.2012.09.048

M3 - Article

AN - SCOPUS:84867311845

SN - 0022-2860

VL - 1035

SP - 114

EP - 123

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Molecular structure and spectroscopic properties of novel manganese(II) complex with sulfamethazine drug

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this