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Structure and dynamics of carboxylic acids dimers.

By Jana Chocholousova

Abstract

The thesis is concerned on dimers of carboxylic acids. The structure, dynamics and complexation mechanisms of formic acid, the simplest carboxylic acid, acetic acid, and glycine, the simplest aminoacid were studied using ab initio calculations and molecular dynamics simulations. The objectives of the research are to clarify the different behaviour of carboxylic acids dimers in various environment, i.e. gas phase, He droplets, polar (water) and non-polar (chloroform) solutions and to help to interpret the experimental spectra, where unexpected features were observed. Carboxylic acids dimers are small enough to carry out accurate calculations. The dimers are stabilized mainly by hydrogen bonds and/or dispersion interaction. For this reason they can serve as prototypes for much larger and complicated biomolecules; as single and multiple hydrogen bond stabilize important structural motifs in nature such as the double-helix DNA structure, the alpha-helix and beta-sheet protein conformations, and the structure of hydrogen-bonded liquids such as water.Available from STL Prague, CZ / NTK - National Technical LibrarySIGLECZCzech Republi

Topics: 07D - Physical chemistry, 20D - Atomic physics, molecular physics
Publisher: Praha (Czech Republic) : Univerzita Karlova Praha
Year: 2003
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Provided by: OpenGrey Repository
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