Solvent dependence of the second order hyperpolarizability in p-nitroaniline

Stähelin, M.; Burland, D. M.; Rice, Julia E.

doi:10.1016/0009-2614(92)85295-l

Cited by 319 publications

(182 citation statements)

References 17 publications

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“…Although our calculations predict a fairly strong dependence of the dipole moment upon solvent polarity, experimental measurements suggest the dipole moment is not so solvent-sensitive; the dipole moment has been measured at 6.3, 6.29, and 6.2 D in the gas phase [32], benzene [33], and acetonitrile [7], respectively. The dipole moment of the zwitterionic basis state (30 D) state was calculated by assuming that full positive and negative charges are separated by a distance defined by the amino nitrogen and the midpoint between the two oxygen atoms, and the dipole of the neutral basis state (2.36 D) was determined by summing the dipoles of aniline and nitrobenzene, calculated in the gas phase by AM1.…”

Section: The Two-state Bla Picture Of Electron-phonon Couplingmentioning

confidence: 89%

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Excited state molecular dynamics simulations of nonlinear push–pull chromophores

Moran

Kelley

Tretiak

2003

Chemical Physics Letters

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Julolidinemalononitrile, p-nitroaniline, and julolidinyl-n-N,N 0 -diethylthiobarbituric acid are studied with ground and excited state molecular dynamics simulations in conjunction with the collective electronic oscillator formalism and OnsagerÕs cavity model. Ground and excited state geometries are calculated in the gas phase and four solvents. The results are interpreted in the context of a two-state valence bond model for charge-transfer transitions of conjugated organic molecules, and are compared to recent resonant Raman experimental results. The calculated geometries are qualitatively consistent with both the two-state model and experiment. In addition, calculated transition density matrices are presented to visualize the changes in charge distribution accompanying photoexcitation.

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Section: The Two-state Bla Picture Of Electron-phonon Couplingmentioning

confidence: 89%

“…The optical properties of push-pull chromophores exhibit a strong dependence on solvation www.elsevier.com/locate/cplett [3][4][5][6][7][8][9]. According to the two-state model, the zwitterionic character of the ground state should increase as solvent polarity increases, making the basis state compositions of both eigenstates more alike.…”

Section: Introductionmentioning

confidence: 99%

Excited state molecular dynamics simulations of nonlinear push–pull chromophores

Moran

Kelley

Tretiak

2003

Chemical Physics Letters

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“…This proves that our b 0 values determined in MeCN are reliable and that the two-level model is valid for these complexes. Although one solvent study with p-nitroaniline (pNA) indicated a solvent dependence of b 0 , [16] it has been shown more recently that this may not be genuine. [17] No other investigations into the solvent-dependence of b in metal complexes have been reported.…”

mentioning

confidence: 99%

Efficient, Reversible Redox-Switching of Molecular First Hyperpolarizabilities in Ruthenium(II) Complexes Possessing Large Quadratic Optical Nonlinearities

Coe

Houbrechts

Asselberghs

et al. 1999

Angew. Chem. Int. Ed.

238

141

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Low-energy metal-to-ligand charge-transfer (MLCT) excitations are associated with the very large molecular nonlinear optical (NLO) coefficients, β, of the complexes [Ru (NH ) (N-R-4,4'-bipyridinium)] (R=methyl, phenyl, or 4-acetylphenyl). Chemical oxidation to the Ru forms causes bleaching of the MLCT absorptions and marked attenuation of the NLO responses. Both effects are completely reversed upon re-reduction, and the extent of the β switching is about 10- to 20-fold.

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“…In the case of self-assembled monoor multilayers of 2O-NLO dyes, no practical applicability arising from mechanical instability have been the problems. In the case of 2O-NLO dye-incorporating zeolite powders, only the 2O-NLO dyes with relatively low 2O hyperpolarizability constants (β values) 14,15 have been shown to enter the zeolite micro crystals with uniform orientations, giving rise to low 2O-NLO activities.…”

Section: -3mentioning

confidence: 99%

“…As mentioned earlier, the primary demerit is that only para-nitroaniline and the analogous NLO dyes with relatively low β values (35 × 10 −30 esu) 14,15 spontaneously enter zeolite pores with uniform orientations. Furthermore, the zeolite hosts have been limited to powders that bear limited practical applicability.…”

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confidence: 93%

Nonlinear Optical Zeolite Films for Second and Third Harmonic Generation

Kim¹,

Pham²,

Yoon³

2011

Bulletin of the Korean Chemical Society

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Methods to prepare novel second-order nonlinear optical (2O-NLO) materials composed of all-silica zeolite (silicalite-1) and a series of 2O-NLO molecules having high second order hyperpolarizability constants (β values) are reviewed. These methods include the development of novel methods to incorporate a series of hemicyanine (HC) molecules into the channels of silicaite-1 films in uniform orientations. The first method is to incorporate HC molecules tethered with long alkyl chains (octadecyl or longer) into the silicalite-1 channels with the long alkyl chain side first through the hydrophobic-hydrophobic interaction between the long alky chains and the silicalite-1 channels. The second method is to incorporate the HC molecule tethered with a medium length alkyl chain (nonyl) into the silicalite-1 channels with the medium length alkyl chain side first through hydrophobic-hydrophobic interaction between the medium length alky chain in the photoexcited state and the silicalite-1 channels. The third method is to incorporate the HC molecule tethered with propionic acid into the silicalite-1 channels with the propionic acid side last mediated by a tetrabultylammonium cation ionpaired to the propionate unit. A method to prepare a novel third-order nonlinear optical (3O-NLO) material composed of zeolite-Y and PbS or PbSe quantum dots is also reviewed. This Account thus describes a promising new direction to which the search for highly sensitive 2O-NLO and 3O-NLO materials has to be conducted and a new direction to which zeolite research and applications have to be expanded.

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Solvent dependence of the second order hyperpolarizability in p-nitroaniline

Cited by 319 publications

References 17 publications

Excited state molecular dynamics simulations of nonlinear push–pull chromophores

Excited state molecular dynamics simulations of nonlinear push–pull chromophores

Efficient, Reversible Redox-Switching of Molecular First Hyperpolarizabilities in Ruthenium(II) Complexes Possessing Large Quadratic Optical Nonlinearities

Nonlinear Optical Zeolite Films for Second and Third Harmonic Generation

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