Third-order optical polarizability of conjugated organic molecules

Rustagi, K. C.; Ducuing, J.

doi:10.1016/0030-4018(74)90153-9

Cited by 304 publications

(81 citation statements)

References 5 publications

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“…The ground state dipole moment of PAMINO in benzene ͑ = 2.25 and =0 D͒ was reported 48 to be around 2.07 D, and the ground state dipole moment of DO3 in acetone ͑ = 20.7 and = 2.88 D͒ around 7.54 D. 49 The comparison of these experimental data with our theoretical results indicates that both molecular structures employed in this study, planar ͑DFT͒ and twisted ͑MP2͒, reasonably describe the structure of the compounds investigated. The theoretical calculations provide large values for the ground state dipole moment of DR1 for both structures.…”

Section: -7mentioning

confidence: 99%

Theoretical study of one- and two-photon absorption spectra of azoaromatic compounds

Silva

Krawczyk

Bartkowiak

et al. 2009

The Journal of Chemical Physics

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Following the excited state relaxation dynamics of indole and 5-hydroxyindole using time-resolved photoelectron spectroscopy J. Chem. Phys. 135, 194307 (2011) Population inversion of molecular nitrogen in an Ar: N2 mixture by selective resonance-enhanced multiphoton ionization J. Appl. Phys. 110, 083112 (2011) Control of vibronic excitation using quantum-correlated photons J. Chem. Phys. 135, 164304 (2011) Resonant two-photon ionization spectroscopy of jet-cooled PdSi J. Chem. Phys. 135, 134308 (2011) Optical purification of a mixture of chiral forms by dimer formation J. Chem. Phys. 135, 124304 (2011) Additional information on J. Chem. Phys. In this study, the one-and two-photon absorption spectra of seven azoaromatic compounds ͑five pseudostilbenes-type and two aminoazobenzenes͒ were theoretically investigated using the density functional theory combined with the response functions formalism. The equilibrium molecular structure of each compound was obtained at three different levels of theory: Hartree-Fock, density functional theory ͑DFT͒, and Møller-Plesset 2. The effect of solvent on the equilibrium structure and the electronic transitions of the compounds were investigated using the polarizable continuum model. For the one-photon absorption, the allowed → ‫ء‬ transition energy showed to be dependent on the molecular structures and the effect of solvent, while the n → ‫ء‬ and → ‫ء‬ ͑n͒ transition energies exhibited only a slight dependence. An inversion between the bands corresponding to the → ‫ء‬ and n → ‫ء‬ states due to the effect of solvent was observed for the pseudostilbene-type compounds. To characterize the allowed two-photon absorption transitions for azoaromatic compounds, the response functions formalism combined with DFT using the hybrid B3LYP and PBE0 functionals and the long-range corrected CAM-B3LYP functional was employed. The theoretical results support the previous findings based on the three-state model. The model takes into account the ground and two electronic excited states and has already been used to describe and interpret the two-photon absorption spectrum of azoaromatic compounds. The highest energy two-photon allowed transition for the pseudostilbene-type compounds shows to be more effectively affected ͑ϳ20%͒ by the torsion of the molecular structure than the lowest allowed transition ͑ϳ10%͒. In order to elucidate the effect of the solvent on the two-photon absorption spectra, the lowest allowed two-photon transition ͑dipolar transition͒ for each compound was analyzed using a two-state approximation and the polarizable continuum model. The results obtained reveal that the effect of solvent increases drastically the two-photon cross-section of the dipolar transition of the pseudostilbene-type compounds. In general, the features of both one-and two-photon absorption spectra of the azoaromatic compounds are well reproduced by the theoretical calculations.

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Section: -7mentioning

confidence: 99%

Theoretical study of one- and two-photon absorption spectra of azoaromatic compounds

Silva

Krawczyk

Bartkowiak

et al. 2009

The Journal of Chemical Physics

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“…Therefore, quantum calculations on isolated highly negatively charged species in a vacuum using extended basis sets, including diffuse polarization functions, give rise to magnifications in R and particularly in γ. 7 These are highly dependent on the electron density distribution in the outer and fringe region. The supermolecule approach with ligation of counterions (e.g., alkali metal cations) has proven to be successful in solving problems with modeling the NLO properties of anionic inorganic complexes.…”

Section: Introductionmentioning

confidence: 99%

Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

2000

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A systematic study of nonlinear optical (NLO) properties of inorganic transition metal (TM) thiometalates and metalates is reported. Polarizabilities (R) and second hyperpolarizabilities (γ) are calculated in solution within the polarizable continuum model. It is found that NLO properties of anionic inorganic complexes can be successfully modeled in solution, when this cannot be done so in the gas phase. Solvent effects are found to significantly increase R and γ. The effects are stronger on γ (up to 80%) than on R (up to 40%) and stronger on TM thiometalates than on metalates. For R, solvent effects are found to be more important than electron correlation effects. For γ, the two effects are similarly important. Solvent effects on R and γ caused by subordinate factors other than the dominant electrostatic solute-solvent interactions were studied and assessed to be negligible. Upon solvation, large TM and ligand modification effects on R and γ are found. One oxo-to-sulfido substitution results in an increase in R by 38 au and γ by 10 000 au.

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“…8 In fact, it is quite well known that the degree of effective conjugation length determines the magnitude of the -* energy gap in conjugated polymer systems. 9 In this study we present substituent position-induced color tunability in PPV derivatives, poly͓2-͕2-or 3-or 4-͓͑3,7-dimethyloctyl͒oxy͔phenyoxy͖-1,4-phenylenevinylene͔ ͑DMOP-PPV͒. By simply controlling the position of the substituent, 3,7-dimethyloctyloxy group, in the ortho ͑o-͒, meta ͑m-͒, and para ͑p-͒ sites of the phenyl side ring in DMOP-PPV as shown in Fig.…”

Section: Department Of Physics Pusan National University Pusan 609-mentioning

confidence: 96%

Substituent position-induced color tunability in polymer light-emitting diodes

Kim

Park

Lee

et al. 2002

Applied Physics Letters

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We report substituent position-induced color tunability in polymer light-emitting diodes fabricated with poly[2-{2- or 3- or 4-[(3,7-dimethyloctyl)oxy] phenyoxy}-1,4-phenylenevinylene] (DMOPPPV). When the position of the substituent in DMOP-PPV moves to the ortho, meta, and para sites, the corresponding photo- and electroluminescence spectra shift their peaks to a longer wavelength of about 540, 560, and 585 nm, respectively. We ascribe this to the different degree of steric effect in the backbone for each substituent position. As the substituent position is closer to the main chain, the planarity of the backbone is less conserved, thereby reducing the effective conjugated length of the main chain and broadening the π-π* energy gap.

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Third-order optical polarizability of conjugated organic molecules

Cited by 304 publications

References 5 publications

Theoretical study of one- and two-photon absorption spectra of azoaromatic compounds

Theoretical study of one- and two-photon absorption spectra of azoaromatic compounds

Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

Substituent position-induced color tunability in polymer light-emitting diodes

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