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Study of Change of Thermochemical Properties of DNA bases in the Presence of Neutral, Anionic, and Radical Species

Mottaghizadeh, Ayda | 2020

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 52916 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Fattahi, Alireza
  7. Abstract:
  8. Since we are exposed to many air pollutants such as different gases daily, this project has attempted to investigate how these gases affect nucleobases, which are the main constituent of the DNA chain. The gases used in this study are sulfur dioxide (SO2), carbon monoxide (CO) and nitric oxide (NO). Each of these gases was studied separately along with the most stable nucleobase in the neutral, anionic and cationic states. The AT and GC base pairs were also exposed to each of these gases and changes (for exampl, the acidity, proton affinity) created in the AT and GC base pairs were examined.The most important properties studied during this project include gas-nucleobase interactions, proton affinity and acidity for nucleobase in the presence and absence of the above gases. The results of enthalpy calculations indicate that in many cases there is a great interaction between a nucleobase and each of these gases and these complexes are stable.The results of acidity indicate that in most cases the above gasas cause the acidity of nucleobase to increase ( for example for Adenine in the presence of SO2, the enthalpy of acidity increases about 15.5 kcal/mol) . In some cases, proton affinity also increased, although in some cases PA decreased (for example for Adenine in the in the presence of CO, the enthalpy of proyon affinity decreases about 3.6 kcal/mol). All calculations in this study were performed theoretically by Gaussian, Spartan, and AIM software using the DFT/B3LYP /6-311++G(d,P) exact method in the gas phase
  9. Keywords:
  10. Acidity ; Air Pollutant ; Sulfur Dioxide ; Carbon Monoxide ; Nitric Oxide ; Gaussian Software ; Nucleobases

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