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, Ph.D. Dissertation Sharif University of Technology ; Mahmoodi Hashemi, Mohammad (Supervisor) ; Fattahi, Alireza (Supervisor)
Abstract
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...
Cataloging briefSynthesis 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, Ph.D. Dissertation Sharif University of Technology ; Mahmoodi Hashemi, Mohammad (Supervisor) ; Fattahi, Alireza (Supervisor)
Abstract
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...
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