Exploring of Influence of Boron on Acidity of Organic Functional Groups by DFT Calculation

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Mehrpajouh, Sima | 2009

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 39490 (03)
University: Sharif University of Technology
Department: Chemistry
Advisor(s): Fattahi, Alireza
Abstract:
Acidity values of some compound (e.g., alkanes, alcohols, carboxylic acids and amines) with or without boron substitute have been studied theoretically to evaluate the influence of boron on acidity of organic functional groups. We have derived the unoccupied reactive orbital that show the maximum localization on the boron pπ atomic orbital overlapping with the lone-pair orbital of an electron donor. Localization of unoccupied reactive orbital on the boron pπ atomic and the polarizability of the boron center are two factors which affect acidity values of functional groups. Conformational searching was performed using MM (Molecular Mechanics). The most important conformations were optimized at B3LYP/6-311++G (d,p). The results for four different functional groups are provided and these values are discussed
Keywords:
Boron ; Gas Phases ; Acidity ; Functional Group ; Density Functional Theory (DFT)

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