Third-Order Nonlinear Optical Response in Organic Materials: Theoretical and Experimental Aspects

Brédas, J. L.; Adant, C.; Tackx, Peter; Persoons, André; Pierce, B.J.

doi:10.1021/cr00025a008

Cited by 1,305 publications

(912 citation statements)

References 95 publications

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“…It is difficult to anticipate this localization by inspecting the molecular orbitals since the system is conjugated and the orbitals are delocalized. 14,15 Nevertheless, we demonstrate that the electron-hole pairs that contribute to the elementary optical collective excitations are well-localized.…”

Section: Introductionmentioning

confidence: 77%

Localized Electronic Excitations in Phenylacetylene Dendrimers

1998

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Electron-hole pairs created upon optical excitation of conjugated dendrimers (fractal antenna macromolecules) are shown to be localized within segments connected by benzene rings substituted at the meta-position. The absorption spectra of two families of dendrimers are analyzed using collective electronic normal modes representing the changes in charge and bond-order distributions induced by the optical field. The present approach may be used in the design of artificial light-harvesting antennae with controlled energy-funneling pathways.

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Section: Introductionmentioning

confidence: 77%

Localized Electronic Excitations in Phenylacetylene Dendrimers

1998

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“…Usually the quality of the basis set is very important in obtaining accurate NLO properties being the size required much larger than those used in normal energy and structure calculations, in order to adequately describe the induced polarization of electrons. 33,46,55 Extensive researches for organic molecules suggest that the improvement of basisset is usually more important than the electronic correlation effect for accurate calculations of NLO properties. 46,56,57 Analyzing the values in Table 4 it can be noted that the inclusion of diffuse functions on the 6-31G(d) basis set in the calculations leads to larger hyperpolarizabilities as well as dipole moments.…”

Section: S+1=2mentioning

confidence: 99%

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

Ferreira¹,

Santos²,

Almeida³

et al. 2007

J. Braz. Chem. Soc.

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The ground state of all complexes was found to be of high spin, in accordance with the experimental proposal. The calculated structures and vibrational frequencies were also in agreement with experiment, even though comparisons were made with the solid state structure. The calculated nonlinear optical (NLO) properties were for all the compounds analyzed, using the Time Dependent Hartree-Fock (TDHF) method within the static approach, suggesting that these transition metal complexes might be considered as lead molecules to the development of novel based-molecular materials.

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“…1, the isoindole group. These very stable molecules are mostly used as dyes, 1 but have found several other applications as photoconductors, 2 as nonlinear optical materials 3 and as photosensitisers in laser cancer therapy. 4 Recently, with the use of only moderately intense laser excitation we observed amplified emission (AE) of zinc (ZnPc) and freebase phthalocyanine (H 2 Pc) isolated in rare gas and nitrogen matrices.…”

Section: Introductionmentioning

confidence: 99%

Infra-red and Raman spectroscopy of free-base and zinc phthalocyanines isolated in matrices

Murray

Dozova

McCaffrey

et al. 2010

Phys. Chem. Chem. Phys.

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The infrared absorption spectra of matrix-isolated zinc phthalocyanine (ZnPc) and free-base phthalocyanine (H 2 Pc) have been recorded in the region from 400 to 4000 cm À1 in solid N 2 , Ar, Kr and Xe. Raman spectra have been recorded in doped KBr pellets. The isotopomers HDPc and D 2 Pc have been synthesised in an attempt to resolve the conflicting assignments that currently exist in the literature for the N-H bending modes in H 2 Pc spectra. A complete correlation between the vibrational modes of the three free-base isotopomers and ZnPc has been achieved. Comparison of the IR and Raman spectroscopic results, obtained with isotopic substitution and with predictions from large basis set ab initio calculations, allows identification of the in-plane (IP) and out-of-plane (OP) N-H bending modes. The largest IP isotope shift is observed in the IR at 1046 cm À1 and at 1026 cm À1 in Raman spectra while the largest effect in the OP bending modes is at 764 cm À1 . OP bending modes are too weak to be observed in the experimental Raman data. The antisymmetric N-H stretching mode is observed at B3310 cm À1 in low temperature solids slightly blue shifted from, but entirely consistent with the literature KBr data. With the exception of the N-H stretches, the recorded H/D isotope shifts in all the N-H vibrations are complex, with the IP bending modes exhibiting small n H /n D ratios (the largest value is 1.089) while one of the observed OP modes has a ratio o 1. DFT results reveal that the small ratios arise in particular from strong coupling of the N-H IP bending modes with IP stretching modes of C-N bonds. The unexpected finding of a n H /n D ratio smaller than one was analysed theoretically by examining the evolution of the frequencies of the free base by increasing the mass from H to D in a continuous manner. A consequence of this frequency increase in the heavier isotopomer is that the direction of the N-D OP bend is reversed from the N-H OP bend.

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Third-Order Nonlinear Optical Response in Organic Materials: Theoretical and Experimental Aspects

Cited by 1,305 publications

References 95 publications

Localized Electronic Excitations in Phenylacetylene Dendrimers

Localized Electronic Excitations in Phenylacetylene Dendrimers

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

Infra-red and Raman spectroscopy of free-base and zinc phthalocyanines isolated in matrices

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