Theoretical evaluation of triazine and benzene-bases molecules for potential application: A DFT approach
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, Polydisciplinary Faculty of Khouribga, Sultan Moulay Slimane University, Beni Mellal, Morocco.
6 Laboratory of Engineering in Chemistry and physics of Matter, Faculty of Medicine and Pharmacy, 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 Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco.
9 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco.
10 Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco.
doi
10.22034/crl.2026.571856.1769چکیده
The primary objective of this work was to evaluate the global chemical descriptors of the 1,2,3-triazine and its benzo derivatives by investigating the energies Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO), using DFT at the B3LYP/6-311G(d.p) level method. Furthermore, the 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of 1,2,3-triazine and its benzo derivatives were predicted using the DFT method. The B3LYP/6-311G (d.p) level was used to compute these shifts using the Gauge-Including Atomic-Orbit (GIAO), Continuous Set of Gauge Transformations (CSGT), and Individual Gauges for Atoms in Molecules (IGAIM) methods. after contrasting the experimental findings with the theoretical chemical changes. Furthermore, in accordance with the experimental structure, the lengths and angles of the connections of the 1,2,3-Triazine molecule at the DFT level (B3LYP, CAMB3LYP, HCTH, HSEH1PBE, and WB97XD) are quite similar and in good condition. As a result, the geometric product investigation has demonstrated a high degree of agreement between the theoretical and experimental findings.
