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Computational Investigation of Acidity of Alkyl Phosphonic Acids and Hydrogen Phosphonic Acids in Gas and Solution Phase

Bahrami Dizicheh, Zahra |

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 45203 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Fattahi, Ali Reza
  7. Abstract:
  8. Hydrogen bond is a type of molecular bond which occurs between hydrogen and a highly electronegative atom (usually F, N and O) and results in special properties.Alkyl phosphonic acids and their derivatives have several applications as pesticides, antibiotics and anti-viruses. Furthermore, some chemicals in human nervous system hydrolyze to alkyl phosphonates and finally to methyl phosphonic acid. Linear alkyl phosphonic acids and their saults have both organic nonpolar hydrophobic groups and inorganic hydrophilic groups and used as surfactants.Different substituents can affect the acidity of alkyl phosphonic acids. Investigation have shown that hydroxyl functional group can increase the acidity of polyols through hydrogen bonding; and if there are more than one hydrogen bond in these molecules, the cooperativity effect results in special properties for compounds.
    In this project, the acidity of alkyl phosphonic acids, hydroxy phosphonic acids and polyhydroxy phosphonic acids were calculated in both gas and solution phases using Spartan and Gaussian software and PCM method with B3LYP/6-311++G(d, p) computational method. As expected, the results showed a drastic increase in these compounds’ acidity caused by the existence of hydrogen bond in their molecular structure in both gas and solution phases. AIM and NBO analysis confirm the existence of strong hydrogen bonds in these compounds
  9. Keywords:
  10. Hydrogen Bond ; Cooperative Hydrogen Bond ; Density Functional Theory (DFT) ; Alkyl Phosphonic Acid ; Hydroxy Phosphonic Acid

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