Theoretical study of the Structural and Electronic Properties of the Phenol, Phenoxy
2019
Kawkab A. H. Al-ali
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).
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