Estimation of ground and excited states dipole moments of alpha-hydroxy phenyl hydrazone derivatives: Experimental and quantum chemical methods

SIDIR İ., SIDIR Y. G., DEMİRAY F., Berber H.

JOURNAL OF MOLECULAR LIQUIDS, vol.197, pp.386-394, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 197
  • Publication Date: 2014
  • Doi Number: 10.1016/j.molliq.2014.06.001
  • Journal Name: JOURNAL OF MOLECULAR LIQUIDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.386-394
  • Keywords: Hydrazone, Dipole moment, Solvatochromic shift, Electric field, Density of state, Density functional theory, PHENYLHYDRAZONE DERIVATIVES, MOLECULE, PYRROLE-2-CARBOXALDEHYDE, PSEUDOPOTENTIALS, ANTITUMOR, DENSITY, ANALOGS, PH
  • Anadolu University Affiliated: Yes

Abstract

The ground state (mu(g)) and excited state (mu(e)) dipole moments of the studied alpha-hydroxy phenylhydrazones are determined by using solvatochromism theory which is based on the variation of Stokes shift with solvent's relative permittivity and refractive index. Excited state dipole moments are found as larger than the ground state dipole moment due to substantial redistribution of the pi-electron density in more polar excited state. External electric field (EF) effect on HOMO-LUMO gap (HLG) and dipole moment is studied by GGA level of theory. Density of states (DOS) and HOMO, LUMO plots are also investigated by GGA method. Solvent accessible surface (SAS) and molecular electrostatic potential (MEP) are visualized as a result of DFT calculations. (C) 2014 Elsevier B.V. All rights reserved.