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Theoretical Studies on the Structures and Properties of Azobenzoic Acid Derivatives Intercalated Layered Double Hydroxide

Author: YangZuoYing
Tutor: PuMin
School: Beijing University of Chemical Technology
Course: Physical and chemical
Keywords: Density functional theory Azobenzene carboxylic acid derivatives Cis-trans isomerization Hydrotalcite Gather Calculated molecular fragments combination
CLC: O621.13
Type: Master's thesis
Year: 2009
Downloads: 44
Quote: 0
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Abstract


In this paper, quantum chemistry, density functional theory (DFT), studied azobenzene carboxylic acid derivatives ( azo benzoic acid, phenylacetic acid and methyl red azo ) intercalated Zn / Al Hydrotalcite structure and properties . On the one hand through research methyl red cis-trans isomerization reaction reveals the stability of azobenzene carboxylic acid derivatives ; hand calculation method using a combination of molecular fragments constructed azobenzene carboxylic acid derivatives intercalated hydrotalcite systems theory model . Using B3LYP method, 6-31G (d, p) and 6-311 G (d, p) level study of cis-trans isomerization of methyl red reaction mechanism . Found two reaction paths , which includes both the two paths are CNNC NNC reverse rotation also contains mixed path , and through the rotation and angle change to illustrate the contribution of reverse reaction . Using B3LYP and B3PW91 methods , respectively, in 6-31G (d, p) level calculated Zn / Al laminates unit , azo benzoic acid, phenylacetic acid and methyl red azo anion electronic structure and optimize to get them respectively, and Zn / Al laminates master - guest interaction system stable structure . From the energy distribution and other aspects of the frontier orbitals shows that the above anions are easy to combine and form a laminate structure of intercalation and insertion layer can improve the stability of the object . Azo benzoic acid, phenylacetic acid azo to further study the aggregation behavior of the interlayer interaction between subject and object , with the B3LYP method in LANL2DZ and 6-31G (d, p) level were optimized aromatic ring in parallel stacked dimer stable configurations , they can be closely reflect anions in the interlayer of hydrotalcite state of aggregation . Calculated using a combination of molecular fragments , the molecular fragments ( guest - guest interaction dimer fragments and the body - guest interaction fragments azo acid -Zn/Al laminates , azo acid -Zn/Al laminates ) By the close ties between them , to build a more reasonable azo acid intercalated hydrotalcite and azo acid intercalated hydrotalcite theoretical structure . They hydrotalcite layer inserted between layers are arranged in layers to obtain a theoretical value of layer spacing , respectively 1.99nm, 1.78nm.

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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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