Study of the synthesis reactivity of flavonol derivatives using quantum calculation methods
نویسندگان
1 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
2 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
3 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
4 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
5 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
6 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
7 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco
8 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Medicine and Pharmacy, Sultan Moulay Slimane University, Beni Mellal, Morocco
doi
10.22034/crl.2025.485638.1460چکیده
The main objective of this work was to determine the global and local chemical descriptors of two reagents, 2-hydroxy acetophenone and benzaldehyde, which form flavonol, using DFT at the B3LYP/6-311G(d,p) level. The global reactivity indices indicate that 2-hydroxy acetophenone acts as a nucleophile, while benzaldehyde is an electrophile. Electrostatic potential and local indices suggest the preferred interaction occurs between the ketone group of 2-hydroxy acetophenone and the aldehyde group of benzaldehyde. Additionally, the Ultraviolet-Visible and NMR (Nuclear Magnetic Resonance) spectra of flavonol were simulated, showing good alignment with experimental data, thereby confirming the effectiveness of the applied methods NMR in predicting chemical properties.
