Ab initio studies and NBO analysis of pericyclic reaction mechanism between Pyridine and Furan

Structural properties, energetic behavior and Natural Bond Theory (NBO) analysis were carried out to investigate the pericyclic reaction mechanism between 3-halopyridines and furan by using DFT-B3LYP/6-3113G** level of theory. 2,3-pyridyne and 3,3-pyridyne are intermediates in these reactions. Calculation results in gas phase showed cycloaddition of furan to 2,3-Pyridyne and 3,3 -Pyridyne are 120021 and 32,2 kcal/mol respectively. Further NBO and bond order analysis have a good agreement with energetic results.

کلیدواژه ها:

DFT ، Ab initio ، NBO ، Pyridine ، Furan ، Pericyclic