Synthesis, crystal structure, spectroscopic studies and Ab-initio calculations on third-order optical nonlinearity of a five-coordinate chloroiron(III) complex
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Date
2007
Journal Title
Journal ISSN
Volume Title
Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
Access Rights
info:eu-repo/semantics/closedAccess
Abstract
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.
Description
Keywords
ray diffraction, UV-Vis, time-dependent Hartree-Fock, configuration interaction, third-order optical nonlinearity
Journal or Series
JOURNAL OF NONLINEAR OPTICAL PHYSICS & MATERIALS
WoS Q Value
Q4
Scopus Q Value
Q3
Volume
16
Issue
3
