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Benchmark calculations of proton affinity and gas-phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para-substituted benzaldehyde compounds

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Al-Azhar University – Gaza
Safi Z.S.; Wazzan N.
Safi, Zaki S. (16199979600); Wazzan, Nuha (36155094500)
16199979600; 36155094500
2021
Journal of Computational Chemistry
Benchmark calculations of proton affinity and gas-phase basicity using multilevel (G4 and G3B3), B3LYP and MP2 computational methods of para-substituted benzaldehyde compounds
42
16
1106
1117
John Wiley and Sons Inc
Chemistry Department, Faculty of Science, Al Azhar University–Gaza, Gaza, Palestine; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia
Safi Z.S., 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.S. Safi; Chemistry Department, Faculty of Science, Al Azhar University–Gaza, Gaza, Palestine; email: zaki.safi@gmail.com
11
10.1002/jcc.26538
<sup>1</sup>H NMR chemical shifts; DFT (B3LYP); electron density; errors metrics; gas-phase basicity; multilevel computational metrics (G4 and G3B3); proton affinity; QTAIM
Calculations; Chemical analysis; Chemical bonds; Chemical shift; Gases; Regression analysis; Ab initio modeling; Benchmark calculations; Density functionals; Electron-withdrawing effects; Gas phase basicity; NMR chemical shifts; Substituted benzaldehydes; Substituted groups; Alkalinity