Ab Initio HF and DFT Calculation of the Second Order NLO Response of Tetrathiafulvalene and 1,3-Dithiole Derivatives

A multitechnique investigation of the determination of the order of magnitude of the second and third order NLO response of [5-[(4-dimethylaminophenyl)ethynyl]-15-[(4-nitrophenyl)ethynyl]-10,20-diphenylporphyrinato]nickel(II) (1) is reported with the aim to produce self consistent evidence for a significant NLO response of this kind of push-pull porphyrin chromophore. The experimental multitechnique approach is based on the EFISH technique, working with a non-resonant incident wavelength of 1.907 μm, on the solvatochromic method and finally on a vibrational method, avoiding any fluorescence or resonance interference. A theoretical MNDO-TDHF evaluation of the zero-frequency quadratic and cubic hyperpolarizabilities of an ab initio optimized planar structure is also reported. The order of magnitude of the quadratic hyperpolarizability of (1) at zero frequency (β0), was found to be significantly lower than that reported for the corresponding Cu (II) or Zn (II) complexes with the same push-pull porphyrin chromophore.

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A novel supramolecular compound of cadmium(II): Synthesis, characterization, crystal structure, ab initio HF, DFT calculations and solution study

Journal of Molecular Structure ◽

10.1016/j.molstruc.2008.10.019 ◽

2009 ◽

Vol 919 (1-3) ◽

pp. 381-388 ◽

Cited By ~ 26

Author(s):

Hossein Aghabozorg ◽

Faranak Manteghi ◽

Mohammad Ghadermazi ◽

Masoud Mirzaei ◽

Ali R. Salimi ◽

...

Keyword(s):

Crystal Structure ◽

Dft Calculations ◽

Ab Initio ◽

Supramolecular Compound ◽

Solution Study ◽

Ab Initio Hf

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Ab Initio HF and DFT Calculation of the Second Order NLO Response of Tetrathiafulvalene and 1,3-Dithiole Derivatives

Second-order NLO response in chiral ferroelectric liquid crystals: Molecular and bulk consideration

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Molecular structure and vibrational and chemical shift assignments of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations

A multitechnique investigation of the second order NLO response of a 10,20-diphenylporphyrinato nickel(II) complex carrying a phenylethynyl based push-pull system in the 5- and 15-positions

A novel supramolecular compound of cadmium(II): Synthesis, characterization, crystal structure, ab initio HF, DFT calculations and solution study

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