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Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study

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Al-Azhar University – Gaza
Safi Z.; Wazzan N.
Safi, Zaki (16199979600); Wazzan, Nuha (36155094500)
16199979600; 36155094500
2023
Journal of Physical Organic Chemistry
Substitution effect on the adiabatic ionization potential, vertical ionization potential, electrophilicity, and nucleophilicity of some hydantoin drug derivatives: Computational study
36
11
John Wiley and Sons Ltd
e4565
Chemistry Department, Faculty of Science, Al Azhar University-Gaza, Gaza, Palestine; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia
Safi Z., Chemistry Department, Faculty of Science, Al Azhar University-Gaza, Gaza, Palestine; Wazzan N., Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia
Z. Safi; Chemistry Department, Faculty of Science, Al Azhar University-Gaza, Gaza, PO Box 1277, Palestine; email: zaki.safi@gmail.com
2
10.1002/poc.4565
adiabatic ionization potential; composite methods; density functional theory; hydantoin drugs; substitution effect; vertical ionization potential
Allantoin; Atoms; Computation theory; Electron affinity; Free radicals; Ionization potential; Mean square error; Molecules; Statistical mechanics; Adiabatic ionization potential; Composite method; Density-functional-theory; Electrophilicities; Hydantoin drug; Hydantoins; Nucleophilicities; Substitution effect; Vertical electron affinities; Vertical ionization potentials; Density functional theory