Proceedings of the 1st International Multi-Disciplinary Conference Theme: Sustainable Development and Smart Planning, IMDC-SDSP 2020, Cyperspace, 28-30 June 2020

Research Article

Quantum Calculations of pKa values for Some Amine Compounds

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  • @INPROCEEDINGS{10.4108/eai.28-6-2020.2297886,
        author={Ammar  Ibrahim and Simaa  Daood and Entesar  Sulliman},
        title={Quantum Calculations of pKa values for Some Amine Compounds},
        proceedings={Proceedings of the 1st International Multi-Disciplinary Conference Theme: Sustainable Development and Smart Planning, IMDC-SDSP 2020, Cyperspace, 28-30 June 2020},
        publisher={EAI},
        proceedings_a={IMDC-SDSP},
        year={2020},
        month={9},
        keywords={dft hf pka theoretical calculation homo lumo},
        doi={10.4108/eai.28-6-2020.2297886}
    }
    
  • Ammar Ibrahim
    Simaa Daood
    Entesar Sulliman
    Year: 2020
    Quantum Calculations of pKa values for Some Amine Compounds
    IMDC-SDSP
    EAI
    DOI: 10.4108/eai.28-6-2020.2297886
Ammar Ibrahim1,*, Simaa Daood1, Entesar Sulliman2
  • 1: Department of Chemistry, College of Science, University of Mosul, Iraq
  • 2: Al-Noor University College
*Contact email: ammar74@uomosul.edu.iq

Abstract

The theoretical calculations methods DFT/STO-3G, DFT/6-31G, DFT/6- 31G(d,p), HF/STO-3G, HF/6-31G and HF/6-31G(d,p) are used to determination the physic-chemical parameters for some aliphatic amine. This data was used to predict pKa values. Two methods of statistics are used to evaluate the pKa depends on the theoretical data. The first statistical method is used G data to determine the pKa. The second statistical method depends on the enter all the thermodynamic and physic-chemical values in the equation using multiple linear regression. Finally, the two methods are compared with experimental.