Research Article
Quantum Calculations of pKa values for Some Amine Compounds
@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
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.
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