Density Functional Theory studies of heterocyclic compounds furan and pyrrole

Subject Areas : The Application of Chemistry in Environment

Leili Rahimi ¹ , Zahra Javanshir ²

1 - Department of Chemistry, Faculty of Science, Ahar Branch, IslamicAzad University, Ahar, I.R. IRAN
2 - Department of Chemistry, Faculty of Science, Islamic Azad University, Ahar Branch, Ahar, Iran

Received: 2023-10-24 Accepted : 2024-02-13 Published : 2024-05-15

Keywords: HOMO&ndash, LUMO energy gap, heterocyclic compounds, furan, pyrrole, DFT,

Abstract :

In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, softness, chemical potential of the heterocyclic compounds furan and pyrrole in the gas phase were calculated. Density Functional Theory calculations were performed by the B3LYP method with 6-311++G(3df,3pd) basis set on the compounds. The bond length of R(1,2) of pyrrole larger value of furan and the bond length of the R(2,3) of furan have the larger value of pyrrole. Furan and pyrrole present polarizability of 48.45834 and 54.29600 a.u. at the B3LYP method, respectively. The HOMO–LUMO energy gap of 6.36730 and 5.63534 ev were obtained for the furan and pyrrole using B3LYP method, respectively. According to the calculations, HOMO–LUMO energy gap, hardness of furan, and dipole moment, polarizability and softness of pyrrole in the gas phase have the largest values. The furan and the pyrrole have the most negative charge and negative electrical potential on O5 and N5 atoms respectively.