A novel nickel(II) Complex with N,S-donor Schiff Base: Structural Characterisation, DFT, TD-DFT Study and Catalytic Investigation

被引：1
|
作者：
Chowdhury, Manas [1 ]
Biswas, Niladri [1 ,2 ]
Saha, Sandeepta [1 ,3 ]
Zangrando, Ennio [4 ]
Sepay, Nayim [5 ]
Roy, Chirantan [1 ]
机构：
[1] West Bengal State Univ, Dept Chem, Kolkata 700126, India
[2] Inst Genet Engn, Dept Biotechnol, 30 Thakurhat Rd, Kolkata 700128, W Bengal, India
[3] Sripur High Sch, Madhyamgram Bazar, Kolkata 700130, India
[4] Univ Trieste, Dept Chem & Pharmaceut Sci, I-34127 Trieste, Italy
[5] Lady Brabourne Coll, Dept Chem, Kolkata 700017, India
来源：
ACTA CHIMICA SLOVENICA | 2023年 / 70卷 / 04期
关键词：
Catecholase-like activity; crystal structure; DFT study; Ni(II) complex; Schiff base; CATECHOLASE-LIKE ACTIVITY; CRYSTAL-STRUCTURE; DNA/PROTEIN BINDING; DICOPPER(II) COMPLEXES; COPPER(II) COMPLEXES; MOLECULAR DOCKING; RADICAL PATHWAY; SOLID-STATE; DINUCLEAR; TYROSINASE;
D O I：
10.17344/acsi.2023.8136
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
One new mononuclear nickel(II) thiosemicarbazone complex (1), has been synthesised from the Schiff base ligand derived from p-anisaldehyde and thiosemicarbazide. Complex 1 was characterized by using different spectroscopic techniques and single crystal X-ray structural analysis. The time dependent density functional theory (TD-DFT) was applied to simulate the electronic spectra of the complex 1 with the help of Polarizable Continuum Model (PCM). Complex 1 acts as functional model towards catechole-oxidase activity and the catalytic property has been evaluated from Line weaver-Burk plot using the Michaelis-Menten approach of enzyme catalysis with a kcat value of the order of 708 h-1.
引用
收藏
页码：479 / 488
页数：10
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