TY - JOUR
T1 - A dithiocarbazate N,S Schiff base ligand with a long alkyl chain
T2 - Synthesis, characterization, DFT study and antimicrobial activity of its Ni(II) complex
AU - Begum, Mst Sabina
AU - Das, Dipto
AU - Zangrando, Ennio
AU - Rahman, Shofiur
AU - Alodhayb, Abdullah
AU - Begum, Mst Khurshida
AU - Sheikh, Chan Miya
AU - Miyatake, Ryuta
AU - Howlader, Md Belayet Hossain
AU - Karim, Md Rabiul
AU - Chowdhury, Md Belal
N1 - Publisher Copyright:
© 2022
PY - 2023/4/5
Y1 - 2023/4/5
N2 - The N,S bidentate ligand S-hexyl-β-N-(4-nitrobenzylidene)dithiocarbazate (HL), obtained by condensation of S-hexyldithiocarbazate with 4-nitrobenzaldehyde, has been used to synthesize the nickel(II) complex, NiL2. The ligand and complex were characterized by physicochemical techniques and the nickel species also by single crystal X-ray diffraction. The metal is four-coordinated with trans configuration of the Schiff bases that chelate the metal in the deprotonated monoanionic form. When compared to the free ligand, the metal complex exhibits a considerable increase in fluorescence intensity. Hirshfeld surface analysis and quantum chemical density functional theory (DFT) calculations were conducted to evaluate the non-covalent interactions of the complex NiL2. The antibacterial activity of free ligand HL and the complex was evaluated in vitro against pathogenic gram-negative bacteria, Escherichia coli and Klebsiella pneumonia. The test showed that neither the HL alone nor the complex were found to exhibit any activity against the tested organisms.
AB - The N,S bidentate ligand S-hexyl-β-N-(4-nitrobenzylidene)dithiocarbazate (HL), obtained by condensation of S-hexyldithiocarbazate with 4-nitrobenzaldehyde, has been used to synthesize the nickel(II) complex, NiL2. The ligand and complex were characterized by physicochemical techniques and the nickel species also by single crystal X-ray diffraction. The metal is four-coordinated with trans configuration of the Schiff bases that chelate the metal in the deprotonated monoanionic form. When compared to the free ligand, the metal complex exhibits a considerable increase in fluorescence intensity. Hirshfeld surface analysis and quantum chemical density functional theory (DFT) calculations were conducted to evaluate the non-covalent interactions of the complex NiL2. The antibacterial activity of free ligand HL and the complex was evaluated in vitro against pathogenic gram-negative bacteria, Escherichia coli and Klebsiella pneumonia. The test showed that neither the HL alone nor the complex were found to exhibit any activity against the tested organisms.
KW - Antibacterial activity
KW - Crystal structure
KW - Density functional theory (DFT)
KW - Dithiocarbazate ligand
KW - Hirshfeld surface analysis
UR - http://www.scopus.com/inward/record.url?scp=85145435092&partnerID=8YFLogxK
U2 - 10.1016/j.molstruc.2022.134808
DO - 10.1016/j.molstruc.2022.134808
M3 - 学術論文
AN - SCOPUS:85145435092
SN - 0022-2860
VL - 1277
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
M1 - 134808
ER -