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Structure, Quantum Chemistry Calculation and Antimicrobial Activity Study on Complexes Derived from Coherent Series Amine

Author: ChenHu
Tutor: LuLuDe;YangXuJie;XuXingYou
School: Nanjing University of Technology and Engineering
Course: Chemical Engineering and Technology
Keywords: polyamine cryptate compound mixed complex Crystal structure Quantum chemistry calculation frontier orbital theory antimicrobial activity
CLC: O641.4
Type: PhD thesis
Year: 2006
Downloads: 193
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Studies on polyamines and their complexes are present in the dissertation. A series offatty polyamine Schiff complex, mixed complex and subsidiary complex have beensynthesized and characterized by elemental analysis, IR, ES-MS and X-ray single crystaldiffraction. A total of fourteen crystal structures of these compounds were determined byX-ray single crystal diffraction, and among them nine crystal structures were first reported.A new inequilateral aliphatic polyamine 2-aminoethyl-bi(3-aminopropyl)amine wassynthesized by addition and hydrogenation reactions of aminoacetonitrile with acrylonitrilefor the first time. A fluxible function pendant aliphatic polyamine 2-(bi(2-aminoethyl) amino)ethanol was synthesized with a new synthesis method by addition and hydrogenationreactions of ethanol amine with acrylonitrile.Three monometal(Ⅱ) cryptates [ML]2+ (M=Cd, Ni, Mn) were synthesized by [2+3]Schiff base condensation of tri(2-aminoethyl)amine with glyoxal in the presence of M (M=Cd,Ni, Mn). The structures were confirmed by spectral characterization such as elementalanalysis, IR, ES-MS and electrical conductivity. The crystal structure of [CdL](ClO42 wasfirst determined by X-ray single crystal diffraction. Cd(1) locates in a N6 coordinationenvironment and forms a distorted tetragonal bipyramid. The net charges distributions and thefrontier orbital energy indicates that the cavity of Schiff favorates metal ion to coming in. Thetoxicity of complexes was evaluated by testing antimicrobial activity against bacterial strands.Series of mixed mononuclear complexes were synthesized by aliphatic polyamine with1,10-phenanthroline or 2,2-pyridine in the presence of Ni2+ or Cu2+. Aliphatic polyaminerefers to tri(2-aminoethyl)amine, 2-aminoethl-bi(3-aminopropyl)amine, tri(3-aminopropyl)am-ine, 2-(bi(2-aminoethyl)amino)ethanol, 2-(bi(2-aminopropyl)amino)ethanol, bi(2-aminoethyl)amine, bi(3-aminopropyl)amine. The structures of series mixed complexes were confirmedby spectral characterization such as elemental analysis, IR and electrical conductivity. Fourmixed complexes, [Ni(phen)(tren)](ClO42, [Ni(phen)(adap)](ClO42, [Ni(phen)(dipn)(H2O)](ClO42 and [Cu(bipy)(bien)](ClO42, were determined by X-ray crystal diffraction. The netcharges of main atoms and the frontier orbital distribution was calculated by Hyperchemprogram package using Zindo/l semi-empirical methods. The results indicated that the metalion occupied more proportion of the LUMO having capability to supply electron and1,10-phenanthroline occupied more proportion of the HOMO having capability to receiveelectron. The complex was valued for its antimicrobial activity against bacterial strands usingthe agar diffusion method. It was found to be active against the four test bacterial organisms.Byproducts of the complexes were determined by X-ray single crystal diffraction. In the presence of aliphatic polyamine, two complexes, Zn(C8H7O32(H2O)2 and[Pb2(C8H7O32(H2O)2](ClO42, were synthesised by vanillin with Zn2+ and Pb2+. Thestructures of the complexes were determined by element analysis, IR and X-ray single crystaldiffraction. Crystals of complex Zn(C8H7O32(H2O)2 were monoclinic, space group Cc. Zn2+atom were hexavalent-coordinated with the O6 coordination surrounding of distorted-octahedral geometry. Crystals of complex [Pb2(C8H7O32(H2O)2](ClO42 were triclinic, spacegroup P-1. Two Pb2+ atoms were bridged by two oxygen atoms and locate in O5 coordinationenvironment with coordination number five and form two irregular- octahedral geometries.One-dimentional linear complex were generated by Pb-O bonding between two molecularunits. Antimicrobial activity study shows that they were active against the four test bacterialorganisms.One aliphatic polyamine salt complex was synthesised by tri(2-aminoethyl)amine with1,10-phenanthroline in the presence of Ba2+ ion. Crystals of complex [tren-H3](ClO43·(Phen)4were monoclinic, space group P21/c.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Complex chemistry ( coordination chemistry )
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