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Synthesis of Metallophthalocyanine Nanoparticls and Its Application in the Oxidation of Organic Compounds,and Investigation of Hydrogen Bonding Effect on the Basicity of Amines and Orbital Interactions on Acidity Enhacment of Alcohols

Kheirjou, Somayyeh | 2014

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  1. Type of Document: Ph.D. Dissertation
  2. Language: Farsi
  3. Document No: 46381 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Mahmoodi Hashemi, Mohammad; Fattahi, Alireza
  7. Abstract:
  8. This thesis is divided into two parts: In part I, which is theoretical part, we were looking for a computational method which is extensively comparable with experimental results to determine pKa of wide variety of organic compounds. The pKa is an important property in many sciences such as chemistry, biology, and material science, since inclination of a compound to donate or accept a proton is fundamental to understanding many chemical and biochemical processes. Experimentally determined pKa values are not always available from literature sources and often estimated values are employed in their place. It is useful, therefore, to have reliable and accurate means of calculating relative and/or absolute pKa values and to have an understanding is essential for the measured effective pKa values in complex polyions. Therefore, it is of interest to develop methods for estimating the pKa of ionizable compounds and use these methods to predict the properties of a chemical in an aqueous environment. In this work, we have offered a computational method for determination of pKa values which have excellent linear relationship between experimental aqueous pKa values and theoretical one.
    In part II, which is experimental section, a new catalyst based on metallophthalocyanines nanoparticles has been synthesized. In this study oxidation of alcohols to the corresponding carbonyl compounds (aldehyde and ketones) with tetra-n-butylammonium peroxomonosulfate (n-Bu4NHSO5) was studied using a catalytic system consisting of copper (II) phthalocyanine nanoparicles in water. The oxidation proceeded to afford aldehydes or ketones in excellent yields with high selectivity without remarkable over-oxidation to carboxylic acids. Organic cosolvents, surfactants, co-catalyst were not used in this catalytic strategy. This strategy was green and time effective
  9. Keywords:
  10. Alcohol ; Oxidation ; Acidity ; Hydrogen Bond ; Phthalocyanine Nanoparticles

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