Molecular structures and dissociation properties of phenol under external electric field
In order to investigate the stable structure and microscopic properties of phenol molecules under the action of the electric field,the total energy,dipole moment,geometric structures,NBO charge distribution,frontier orbital energy levels,infrared spectra and dissociation properties of phenol molecule under the exter-nal electric fields of different intensity(0～0.025 a.u.)were investigated at B3LYP/6-311++G(d,p)level by density functional theory(DFT)in this paper.The results show that with the increase of external electric field in the intensity,the total energy,O—H bond length,electronegativity of meta-and para-C atoms and HO-MO-LUMO energy gap of the molecule gradually decrease,while its dipole moment,C—C bond length,C—O bond length,electronegativity of O atom and ortho-C atoms gradually increase.Some characteristic vibra-tion peaks in the infrared spectra of the molecule are red-shifted.When the external electric field strength is ap-plied to 0.052 a.u.,the dissociation barrier of the C—O bond disappears and the molecule is dissociated.This study provides a theoretical basis for the degradation of phenol pollutant molecules by the external electric field.
phenoldensity functional theorymolecular structuredissociation propertyexternal electric field
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