Density functional theory studies of resorcinol and phenol

Subject Areas : The Application of Chemistry in Environment

Received: 2017-09-04 Accepted : 2017-12-03 Published : 2018-04-21

Keywords: DFT, phenol, HOMO-LUMO energy gap, Resorcinol,

Abstract :

In the present investigation, HOMO-LUMO energy gap, structural parameters, minimum energy, the amount of atomic charge and dipole moment of the Resorcinol and Phenol were calculated. Density Functional Theory calculations were performed by the B3LYP method with 6-311G++(d,p) basis set on the compounds. Total dipole moment and HOMO–LUMO energy gap of the Resorcinol and Phenol determined by the B3LYP method was 1.3826, 1.3844 Debye and 0.2125, 0.21392 a.u., respectively. In both compounds, all hydrogen atoms have a positive charge and the most negative charge is mainly on the O atom.