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The Crystal Structure and Characteristics of the Metal Complexes with Phenanthroline or Its Derivatives

Author: GaoJunLi
Tutor: XuanXiaoPeng
School: Henan Normal
Course: Physical and chemical
Keywords: Phenanthroline Complexes Derivative Crystal structure Density functional theory Infrared Spectroscopy
CLC: O621.13
Type: Master's thesis
Year: 2010
Downloads: 94
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1,10 - phenanthroline and its derivatives as an important ligand because of its unique structure and the nature of got widespread attention and study. Each 1,10 - phenanthroline molecule composed of three aromatic rings, its molecules conjugated strong coordination occurs easily with a variety of metal ions generated complexes with unique features in optical materials has a wide range of applications in the field of magnetic materials and fluorescent materials. 1,10 - phenanthroline derivatives as the type of ligand range, may be more advantageous than 1,10 - phenanthroline, is one of the hot issues in recent years, research. The nature of the complexes formed in order to better study 1,10 - phenanthroline derivatives with metal ions, the thesis using density functional theory of 1,10 - Phenanthroline phenanthroline (phen), 2,9 - dimethyl-1, 10 - phenanthroline (dmp), 3, 4, 7, 8 - four methyl-1 ,10 - Phenanthroline phenanthroline (tmp), 5 - nitro-1 ,10 - phenanthroline (5NO 2 -phen) and 5 - bromo-1, 10 - Phenanthroline phenanthroline (5Br-phen) structure, charge distribution and vibrational spectra were calculated and analyzed. Based on the results of the calculation of the most stable configuration, the introduction of the five functional groups phenanthroline ring structure, but the introduction of different functional groups on the ring on the ligand atom coordination ability. Calculated vibrational spectra consistent with the experimental values, as a means of characterizing the complex structure. Experiments, synthesis and measuring the 11 kinds of the crystal structure of the metal complexes, and testing a part of their physical and chemical properties. X-single crystal diffraction results show, [Cd 2 (tmp) 2 (CH 3 COO) 4 (H 2 O) 2 ] · of 4H 2 O binuclear complex belongs to the monoclinic system, space group P2 (1) / C; [Mn (tmp) 2 (H 2 O) 2 ] · 2NO3-· H 2 O are monoclinic system, space group P2 (1) / c; [Cu (tmp) 2 (H 2 O)] · 2NO3-case monoclinic system, space group C2 / c; [Pb (tmp) 2 (CH 3 COO) 2 ] · 3H 2 < / sub> O is triclinic, space group P-1; [Co (tmp) 3 ] · 2NO3-trigonal system, space group R-3; [Zn (tmp ) was 2 the (H 2 O) , 2 ] · 2NO3 · 2H 2 O in the case of triclinic Department, space group P-1; [Ni (5Br-phen) 3 ] 3/2NO3 the case of the monoclinic system, space group P2 (1) / n; [of Cd the 2 < / sub> (5NO 2 -phen) 2 (CH 3 COO) 4 for binuclear complexes. belongs to the monoclinic system, space group P2 (1) / c. The dual ligand complexes [Ni (dmp) (C 7 H 5 O 4 ) (H 2 O ) 2 ] · (C 7 H 5 O 4 ) is a monoclinic system, space group P2 (1) / n; [Pb (dmp) (C 7 H 5 O 4 ) 2 ] case orthorhombic, space group Pbcn; [Pb 2 (phen) 2 (is H C 7 O 4 ) 2 (CH 3 COO) 2 ] · (H 2 O) belongs to the monoclinic system, space group P2 (1) / n.

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Theory of organic chemistry,physical organic chemistry > Organic Chemistry Structure Theory
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