Synthesis, crystal structure, spectroscopic studies and Ab-initio calculations on third-order optical nonlinearity of a five-coordinate chloroiron(III) complex

Karakas A., Donmez E., Kara H., Elmali A.

JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS, cilt.16, sa.3, ss.329-341, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 3
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1142/s0218863507003755
  • Dergi Adı: JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.329-341
  • Anahtar Kelimeler: ray diffraction, UV-Vis, time-dependent Hartree-Fock, configuration interaction, third-order optical nonlinearity, GAUSSIAN-BASIS SETS, MOLECULAR CALCULATIONS, ATOMS, HYPERPOLARIZABILITIES, POLYMER
  • Ankara Üniversitesi Adresli: Evet

Özet

A five-coordinate chloroiron(III) complex has been synthesized and characterized by X-ray diffraction analysis and UV-Vis spectroscopy. The maximum one-photon absorption ( OPA) wavelengths recorded by both linear optical measurements and quantum mechanical computations using the configuration interaction ( CI) method are estimated to be shorter than 400 nm in the UV region, showing good optical transparency to visible light. To investigate the microscopic third-order nonlinear optical ( NLO) behavior of the title compound, we have computed both dispersion-free ( static) and also frequency-dependent( dynamic) linear polarizabilities (alpha) and second hyperpolarizabilities (gamma) at lambda = 825 - 1125 nm and 1050 - 1600 nm wavelength areas using the time- dependent Hartree - Fock ( TDHF) method. The ab- initio calculation results with non- zero values on ( hyper) polarizabilities indicate that the synthesized molecule might possess microscopic third- order NLO phenomena.