Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy

Abstract

The theortical calculations of phenol, phenoxy, phenol-water complex, phenoxy-water
complex (I, II, III, IV) were studied by quantum chemical calculations. The optimized
structures of the compounds were obtained by the Density functional theory (DFT) in gas
phase at B3LYP / 6-311G (d, p) & MP2 / 6-311G (d, p) level of theory. The study shown that
the value of total energy for compound (II) has much more energy and accordingly less
stability in comparison with the compound (I), the compound III (phenol-complex) and
compound IV (pheoxy-complex), have more stable structure than compounds ( I, II ). In
addition we calculated the HOMO-LUMO, energy gap and system properties such as
ionization potential (I), hardness (η), electronegetivity(X), electrophilicity (ω). The
calculation interaction energies show that the compound (IV) showed larger energy than
compound (III). All calculations was carried out for (I, II, III, IV) and shows the favorable
state for stabilities (more stable) (I>II, III>IV).