Evaluation of |β| of stilbazolium p-toluenesulfonates by the hyper Rayleigh scattering method

Duan, Xuan Ming; Okada, Shuji; Nakanishi, Hachiro; Watanabe, Akira; Clays, Koen; Persoons, André; Matsuda, Hiro

doi:10.1117/12.173833

Cited by 38 publications

(27 citation statements)

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“…The hydroxystilbazolium cation (Scheme ) was also optimized using Møller–Plesset type 2 (MP2) perturbation theory and Hartree–Fock (HF) at ab initio levels with the 6‐31G** basis set. These calculated structure were compared with X‐ray crystal structure data 14–16. The DFT optimized geometries were used to calculate the static first hyperpolarizability (β 0 ), using the couple perturbed Hartree–Fock (CPHF) method implemented in the Gaussian package.…”

Section: Methodsmentioning

confidence: 99%

“…It is now well known that solvent polarity exerts an important influence on the second‐order NLO coefficients in molecules 8–22. To understand how the solvent polarity affects the structure and NLO properties of the ionic dyes, we have used a self‐consistent reaction field (SCRF) approach with the polarizable continuum model (PCM) 23, 24, as implemented in Gaussian 03.…”

Section: Methodsmentioning

confidence: 99%

“…The largest second harmonic generation (SHG) efficiency reported to date is for a stilbazolium salt 13. There are two main advantages of using ionic compounds for second‐order NLO applications: (i) alignment of the ionic chromophore in a polar structure can be controlled by changing the counter ion 14–16; and (ii) dipolar interaction, which drives centrosymmetric arrangements that lack second‐order bulk susceptibilities, is effectively countered by the Coulombic Interaction, which favors noncentrosymmetric space groups that display good SHG efficiency. Several publications 17, 18 reported that noncentrosymmetric stilbazolium co‐crystals exhibit very high electro‐optical coefficients.…”

Section: Introductionmentioning

confidence: 99%

“…We report a systematic ab initio study of the effects of donor–acceptor properties, solvent polarity, dispersion effect, and hydrogen bonding on the first hyperpolarizabilities of stilbazolium‐based ionic compounds, using a fairly extensive basis set (6‐31G**). The use of accurate molecular geometries is crucial for the reliable calculation of NLO properties; therefore, the optimized geometries obtained from ab initio methods are first validated by comparison against experimentally determined X‐ray crystal structures reported in the literature 14–16. The dynamic first hyperpolarizabilities (β values) are calculated using the ZINDO/CV/SCRF method and compared with values from hyper‐Rayleigh scattering (HRS)‐based measurements reported in the literature.…”

Section: Introductionmentioning

confidence: 99%

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Nonlinear optical properties of ionic NLO chromophores: An attempt to bridge the gap between computation and experiment

Sainudeen

Ray

2005

Int J of Quantum Chemistry

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ABSTRACT:We present a quantum chemical analysis of the molecular structure and first hyperpolarizabilities of a series of stilbazolium ions and compare their results with corresponding neutral molecules. The molecular geometries are obtained via B3LYP/6-31G** optimization, including the self-consistent reaction field/polarizable continuum model (SCRF/PCM) approach. The static first hyperpolarizabilities (␤ 0 ) are calculated using the ab initio coupled perturbed Hartree-Fock (CPHF) method, while the dynamic first hyperpolarizability (␤) is investigated using the ZINDO/correction vector (CV) method, including solvent effects. The effects of donor-acceptor properties, solvent polarity, the dispersion effect, and aggregation on the first hyperpolarizibility are methodically evaluated with an attempt toward developing the engineering guidelines for the enhancement of the molecular optical nonlinearities of charged chromophores. We compare our theoretical results with the experimental values wherever available in the literature and evaluate the results in detail about the agreements and disagreements between theoretical and experimental findings.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Nonlinear optical properties of ionic NLO chromophores: An attempt to bridge the gap between computation and experiment

Sainudeen

Ray

2005

Int J of Quantum Chemistry

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“…Therefore, an exact transformation from molecular hyperpolarizability to crystal susceptibility, based on the direction cosines, is possible for crystals. [8,9] Crystals also have the intrinsic advantage of high thermodynamic stability.…”

Section: Boundary Conditions For the Simple Vector Modelmentioning

confidence: 99%

Nonlinear Optical Properties of Correlated Chromophores in Organic Mesoscopic Superstructures

Clays¹,

Hendrickx

Verbiest

et al. 1998

Adv. Mater.

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A new design strategy for enhanced nonlinear optical properties, based on a simple vector model and situated at the mesoscopic level, between the microscopic molecular level and the macroscopic bulk, is explained and exemplified by a number of organic superstructures. The second-order nonlinear optical properties of the structures are analyzed in terms of the corresponding properties of the individual monomeric chromophores that constitute the structure. The chromophores can be considered as electronically independent with a high symmetry. A simple vector model can then account for the large secondorder nonlinear optical polarizability of the mesoscopic superstructure. Another important advantage that is clear from the vector analysis is the improved chromophore alignment, owing to the enlarged mesoscopic dipole moment.

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Yellow‐Colored Electro‐Optic Crystals as Intense Terahertz Wave Sources

Jeong

Kang

Lee

et al. 2018

Adv Funct Materials

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This study presents newly developed yellow-colored organic electro-optic crystals to provide high terahertz (THz) wave generation efficiency. Compared with currently existing red-or orange-colored electro-optic crystals, which are used for most benchmark organic THz sources, yellow-colored crystals have additional superior advantages for THz wave generation, e.g., higher transparency in the visible wavelength range with accompanying different phase-matching possibilities. The new yellow-colored crystals consist of a highly nonlinear optical 4-(4-hydroxystyryl)-1-methylpyridinium (OHP) cation, with a relatively short wavelength of maximal absorption at 390 nm in solution, and various halogen-substituted benzenesulfonate anions, with strong secondary-bonding ability. OHP 4-chlorobenzenesulfonate (OHP-CBS) crystals exhibit large off-resonant macroscopic optical nonlinearity and high transparency, with a cut-off wavelength for solid-state absorption near 490 nm. OHP-CBS crystals provide excellent THz wave generation characteristics based on optical rectification. A 0.53 mm thick OHP-CBS crystal delivers ≈27 times higher optical-to-THz conversion efficiency and a much broader spectrum bandwidth compared with the standard 1.0 mm thick ZnTe at 1300 nm pumping. Particularly, compared with a benchmark organic quinolinium crystal with a similar thickness of 0.55 mm, OHP-CBS crystals exhibit 1.7 times higher optical-to-THz conversion efficiency, and show a significantly different THz spectral shape.

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Evaluation of |β| of stilbazolium p-toluenesulfonates by the hyper Rayleigh scattering method

Cited by 38 publications

References 0 publications

Nonlinear optical properties of ionic NLO chromophores: An attempt to bridge the gap between computation and experiment

Nonlinear optical properties of ionic NLO chromophores: An attempt to bridge the gap between computation and experiment

Nonlinear Optical Properties of Correlated Chromophores in Organic Mesoscopic Superstructures

Yellow‐Colored Electro‐Optic Crystals as Intense Terahertz Wave Sources

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