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The Use of Structure Analysis Methods in Combination with Semi-empirical Quantum-Chemical Calculations for the Estimation of Quadratic Nonlinear Optical Coefficients of Organic Crystals (1997)

Yakimanski, A. V. ; Kolb, U. ; Matveeva, G. N. ; [et al.]

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 53 (1997), S. 603-614

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: An effective search for new organic crystals for prospective use in nonlinear optical (NLO) applications requires quantitative and fast experimental determination of their NLO properties at a molecular level. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refinement by X-ray methods, is a time-consuming and sometimes impossible task. Single crystals of a considerably smaller size may be effectively used for complete structural analysis by electron diffraction combined with simulation methods. When the crystal structure of a given compound is known, its NLO properties may be estimated using quantum-chemical methods for calculation of the molecular nonlinearity tensor and the relationships between its components and the macroscopic coefficients of the crystalline nonlinearity tensor. In the present work, the semiempirical PM-3 method was employed for this aim.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S010876739601570X

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Structural dependence of non-linear optical properties of 4-Dimethylamino-3-cyanobiphenyl (1997)

Voigt-Martin, I. G. ; Zhang, Z. X. ; Yan, D. H. ; [et al.]

Springer

Colloid & polymer science 275 (1997), S. 18-37

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ISSN: 1435-1536

Keywords: Key words Non-linear optics ; electron diffraction

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics

Notes: Abstract 4-Dimethylamino-3-cyanobiphenyl (4-DMA-3-CB) was characterized with respect to linear and nonlinear optical properties in a crystal as well as in solution. The crystal structure was studied dependent on the crystallization conditions. It is shown that the crystal structure exhibiting NLO-activity can completely be solved by a combination of electron diffraction and computer modeling. There are four molecules per unit cell in the space group Pna21 with dimensions a=10.28 Å, b=22.64 Å, c=5.27 Å. From this model structure the values and orientation of the dipole μ and static second order polarizability β can be calculated. Their relevance to the values obtained by a combination of polarization dependent measurements of Electric Field Induced Second Harmonic Generation (EFISH) and Hyper-Rayleigh-Scattering (HRS) in solution are discussed. The molecular second order polarizability tensor was found to be dominated by one single component. The orientations of the dipole and the vectorial parts of the second order polarizability delivered by the semiempirical calculations are in good agreement with the results of the EFISH and HRS-measurements and allow a deeper insight into the nonlinear optical properties of the crystal.