Title

Molecular Modeling to Determine Acidity and Basicity of Organic Compounds

Poster Number

71

Lead Author Major

Biochemistry

Format

Poster Presentation

Faculty Mentor Name

Jianhua Ren

Faculty Mentor Department

Chemistry

Abstract/Artist Statement

Acidity is associated with losing protons while basicity is associated with gaining protons. In both instances, molecules can go from a neutral state to an ionic state. This can greatly affect the structure of a molecule and may also change its function. My research is focused on looking at the acidity and basicity for a series of common organic compounds. The ability of an organic compound to form ions depends largely on its strength as an acid or a base. This information can be used alongside mass spectrometry data to better understand ionization efficiency. Some of these compounds are so complex that measurements for acidity and basicity cannot be carried out experimentally. For this reason, molecular modeling calculations are used to determine the theoretical value. Spartan and Gaussian were the computational programs that were used to determine the three dimensional structure of the organic compounds. From there, various calculations were carried out to determine the acidity and basicity. The theoretical values were compared with experimental data for known compounds to evaluate the method. The results showed that the theoretical values directly correlated with the experimental data.

Location

Grave Covell

Start Date

21-4-2012 10:00 AM

End Date

21-4-2012 12:00 PM

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Apr 21st, 10:00 AM Apr 21st, 12:00 PM

Molecular Modeling to Determine Acidity and Basicity of Organic Compounds

Grave Covell

Acidity is associated with losing protons while basicity is associated with gaining protons. In both instances, molecules can go from a neutral state to an ionic state. This can greatly affect the structure of a molecule and may also change its function. My research is focused on looking at the acidity and basicity for a series of common organic compounds. The ability of an organic compound to form ions depends largely on its strength as an acid or a base. This information can be used alongside mass spectrometry data to better understand ionization efficiency. Some of these compounds are so complex that measurements for acidity and basicity cannot be carried out experimentally. For this reason, molecular modeling calculations are used to determine the theoretical value. Spartan and Gaussian were the computational programs that were used to determine the three dimensional structure of the organic compounds. From there, various calculations were carried out to determine the acidity and basicity. The theoretical values were compared with experimental data for known compounds to evaluate the method. The results showed that the theoretical values directly correlated with the experimental data.