A DFT study of structures and stabilities of isomeric furo-, thieno-, and selenophenopyridines

作者：Aliveisi Rahman; Taherpour Avat; Yavari Issa^*

来源：Phosphorus, Sulfur, and Silicon and the Related Elements, 2017, 192(4): 422-426.

DOI：10.1080/10426507.2016.1247089

• Thienopyridine
• furopyridine
• selenophenopyridine
• DFT calculations
• molecular modelling

The structures, electronic properties, and chemical reactivities of isomeric furo-, thieno- and selenophenopyridines have been studied by B3LYP/6-31G(d) method. These optimized geometries of these isomers show planar configurations. The structural properties such as bond lengths, bond angles, and dipole moments of these isomers were calculated The energies of frontier molecular orbitals (HOMO and LUMO) are used to determine several chemical reactivity parameters as a measure of their relative abilities. These include total energy (E), ionization potential (I) electron affinity (A), chemical hardness (eta), chemical softness (S), electronic chemical potentials (mu), and electrophilicity (omega). Selepheno[3,4-c]pyridin possesses the highest electrophilicity and minimum chemical hardness among the calculated isomeric structures. The largest calculated dipole moment belongs to furo[2,3-c]pyridine, while thieno[3,2-b]pyridine has the lowest.

• 出版日期2017