Phosphatase Mimicking Activity of Two Zinc(II) Schiff Base Complexes with Zn2O2Cores: NBO Analysis and MEP Calculation to Estimate Non-Covalent Interactions

被引：42

作者：

Basak, Tanmoy ^{[1
]}

Bhattacharyya, Anik ^{[1
]}

Das, Mithun ^{[1
]}

Harms, Klaus ^{[2
]}

Bauza, Antonio ^{[3
]}

Frontera, Antonio ^{[3
]}

Chattopadhyay, Shouvik ^{[1
]}

机构：

[1] Jadavpur Univ, Inorgan Sect, Dept Chem, Kolkata 700032, India

[2] Philipps Univ Marburg, Fachbereich Chem, Hans Meerwein Str, D-35032 Marburg, Germany

[3] Univ Illes Balears, Dept Quim, Crta De Valldemossa Km 7-5, Palma De Mallorca 07122, Baleares, Spain

来源：

CHEMISTRYSELECT | 2017年 / 2卷 / 22期

关键词：

DFT study; non-covalent interactions; Phosphatase like activity; Schiff base; Zinc(II); INTERMOLECULAR INTERACTIONS; MOLECULAR ARCHITECTURES; CADMIUM(II) COMPLEXES; BIOLOGICAL-SYSTEMS; COORDINATION; FLUORESCENCE; CHEMOSENSOR; LIGANDS; BOND; RECOGNITION;

D O I：

10.1002/slct.201701246

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Two zinc(II) complexes, [Zn-2(L-1)(2)(N-3)(2)] (1) (HL1= [2-((2-(dimethylamino)ethylimino)methyl)phenol] and [Zn-2(L-2)(2)(NCO)(2)] (2) (HL2= [1-(1-(2-(dimethylamino)ethylimino)ethyl)naphthalen-2-ol] have been synthesized and characterized by X-ray crystallography. Density functional theory (DFT) calculations have been employed to estimate the contribution of various non-covalent interactions in the formation of self assembly using several theoretical models. Excellent phosphatase mimicking activities {k(cat) =135h(-1) (for 1) and 190h(-1) (for 2) at 298K} on disodium 4-nitrophenylphosphate hexahydrate substrate have been exhibited by both complexes. The phosphatase mimicking activity has been evaluated by monitoring the increase in absorbance at 427nm (spectrophotometrically) indicating gradual release of p-nitrophenolate by the hydrolysis of 4-nitrophenylphosphate ester with time.

引用

页码：6286 / 6295

页数：10

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