Natural Bond Orbital, Structural Properties, Density Functional Theory (DFT) Calculations and Charge Distribution for the 2-[(1h-pyrrol-2-yl) Methyl]-1h-pyrrole Compound

摘要

Pyrroles are a significant class of heterocycles due to their uses as bioactive compounds and there have general application in the arena of materials chemistry. In this paper, the optimized geometries and frequencies of the stationary point and the minimum-energy paths of 2-[(1H-Pyrrol-2-yl) meth-yl]-1H-pyrrole are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/LANL2DZ calculation results indicated that some selected bond length, bond angles values calculation spectrum for the C9H_(10)N2 some similarity between calculated and experimental results.