Quantum Calculations of pKa values for Some Amine Compounds

Ibrahim, Ammar and Daood, Simaa and Sulliman, Entesar (2020) Quantum Calculations of pKa values for Some Amine Compounds. In: Proceedings of the 1st International Multi-Disciplinary Conference Theme: Sustainable Development and Smart Planning, IMDC-SDSP 2020, Cyperspace, 28-30 June 2020.

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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 depen

Item Type: Conference or Workshop Item (UNSPECIFIED)
Date Deposited: 04 Mar 2026 13:35
Last Modified: 17 Apr 2026 10:25
URI: http://eprints.eai.eu/id/eprint/30569

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