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Probing the solvent effects and protonation sites of 1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine (PDPA): DFT calculations meet pKa profiling

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Al-Azhar University – Gaza
Safi Z.; Wazzan N.
Safi, Zaki (16199979600); Wazzan, Nuha (36155094500)
16199979600; 36155094500
2025
Journal of King Saud University - Science
Probing the solvent effects and protonation sites of 1-phenyl-4-(phenyldiazenyl)-1H-pyrazol-5-amine (PDPA): DFT calculations meet pKa profiling
37
2
Scientific Scholar LLC
2592024
Department of Chemistry, Al Azhar University, Jamal Abdel Nasser, Palestinian Territory, Occupied, Gaza, 1277, Palestine; Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O Box 42805, Jeddah, 21589, Saudi Arabia
Safi Z., Department of Chemistry, Al Azhar University, Jamal Abdel Nasser, Palestinian Territory, Occupied, Gaza, 1277, Palestine; Wazzan N., Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O Box 42805, Jeddah, 21589, Saudi Arabia
N. Wazzan; Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, P.O Box 42805, 21589, Saudi Arabia; email: nwazzan@kau.edu.sa
0
10.25259/JKSUS_259_2024
Gas-phase basicity (GB); Intermolecular hydrogen bond (IMHB); PDPA; Proton affinity (PA); Quantum theory of atoms in molecules(QTAIM)