Title:
THEORETICAL AND EXPERIMENTAL STUDY OF THE VIBRATIONAL SPECTRUM OF PHENOL BASED ON THE DENSITY FUNCTIONAL

Authors:
Truong Tan Trung*, Lai Thi Hien, Nguyen Ngoc Huong, Nguyen Thanh Si, Tran Anh Tu, Viet Nam

Abstract:

In this paper, vibrational characteristics of phenol have been investigated using experimental IR and computational data using DFT (density functional theory) method employing the 6-311++G(2df,2p) basis set available on quantum computational software Gaussian 09W was used. The optimized geometrical parameters suggest that the overall symmetry of the most stable molecule is Cs. The charge transfer occurring in the molecule has been show by HOMO – LUMO energy orbitals the energy gap of HOMO – LUMO orbitals have been found 0.215 84 eV. The mapping of electron density iso-surface with the molecular electrostatic potential (MEP), has been carried out to get the information about the shape, size and charge density distribution of phenol. Some essential vibrational characteristics, namely, O–H stretch/bend/torsion, aromatic C–H stretch, C–O stretch, C=C ring stretch/bend of the molecule have also been analyzed and compared with the previously reported ab initio data and with the experimental.