Linear optical transmission measurements and computational study of linear polarizabilities, first hyperpolarizabilities of a dinuclear iron(III) complex

Karakas A., Elmali A., Unver H.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.68, sa.3, ss.567-572, 2007 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 68 Sayı: 3
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.saa.2006.12.029
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.567-572
  • Anahtar Kelimeler: static linear polarizability, static first hyperpolarizability, frequency-dependent linear polarizability, frequency-dependent first hyperpolarizability, ab-initio calculation, NONLINEAR OPTICS, DERIVATIVES, SYSTEMS, IRON
  • Ankara Üniversitesi Adresli: Evet

Özet

The optical transmission spectral study of a dinuclear metal complex [FeL(MeOH)Cl](2) (L = N-(5-methylphenyl)-3-methoxysaticylaldimine) has been carried out. The linear optical characterization shows that this molecule has transparency in the visible range. To understand linear optical and microscopic second-order nonlinear optical (NLO) behavior of the compound, we have computed the electric dipole moment (mu) and dispersion-free first hyperpolarizabilities (beta) using Finite Field second-order Moller-Plesset perturbation (FF MP2) procedure; and also dispersion-free linear polarizabilities (alpha), frequency-dependent linear polarizabilities within the linear optical spectrum and first hyperpolarizabilities lambda = 730-1050 and 1000-1400 ran wavelength areas using time-dependent Hartree-Fock (TDHF) method. The ab-initio calculation results reveal that the examined complex might have linear optical and microscopic NLO behavior with non-zero values. (C) 2006 Elsevier B.V. All rights reserved.