Quantum Chemical Analysis of Azole Heterocycles (Part 4): Natural Bond Orbital (NBO) Analysis

Quantum Chemical Analysis of Azole Heterocycles (Part 4): Natural Bond Orbital (NBO) Analysis This dataset contains quantum chemical calculation files for Natural Bond Orbital (NBO) analysis of a sequence of azole heterocycles. The study includes NBO electronic structure evaluations for molecules containing two nitrogen atoms (imidazole (1-a), pyrazole (2-a)), three nitrogen atoms (1,2,4-triazole (2-b)), four nitrogen atoms (1H-tetrazole (1-b), 1H-1,2,4-triazol-3-amine (2-c)), and five nitrogen atoms (1H-tetrazol-5-amine (1-c)). All quantum chemical calculations were performed using the Gaussian 16 software package with the pop=nbo keyword incorporated into the route section. Initial molecular structures were built using the Avogadro molecular editor. The NBO analysis was carried out within the Density Functional Theory (DFT) framework using B3LYP functional combined with the 6-311G basis set, including various combinations of polarization and diffuse functions.