2 Methyl 4 nitroaniline properties

From these results, As the particular tensor component of DAD molecular crystal is expected to be very high, more than 2-methyl-4-nitroaniline(MNA)(20), it would become one of the most suitable materials of highly efficient optical device for frequency doubler by using phase matching with optical wave guide. Electro-optical properties as well may be interesting. 

Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline Clusters (M. Guillaume, B. Champagne, F. Castet L. Ducasse)... 

For these classes of conjugated molecular and polymer structures, the principal property is that their nonreson-ant, nonlinear optical responses are dominated by ultrafast, virtual excitations of the ir-electron states. This was directly demonstrated by MNA (2-methyl-4-nitroaniline) single crystal measurements of macroscopic second order susceptibilities at do (j 3) and optical frequencies (13-1 ) and combined second harmonic measurements and theo-... 

Chapter 2 Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline Clusters... 

The supennolecule approach is used to study the linear and second-order nonlinear susceptibilities of the 2-methyl-4-nitroaniline ciystal. The packing effects on these properties, evaluated at the time-dependent Hartree-Fock level with the AMI Hamiltonian, are assessed as a function of the size and shape of the clusters. A simple multiplicative scheme is demonstrated to be often reliable for estimating the properties of two- and three-dimensional clusters from the properties of their constitutive one-dimensional arrays. The electronic absorption spectra are simulated at the ZINDO level and used to rationalize the linear and nonlinear responses of the 2-methyl-4-nitroaniline clusters. Comparisons with experiment are also provided as well as a discussion about the reliability of the global approach. 

Prezhdo, V. V. Bykova, A. S. Prezhdo, O. V. Daszkiewicz, Z. Kyziol, J. B. Zaleski, J. Synthesis, properties, and molecular structure of nitro-substituted IV-methyl-A-nitroanilines. Russ. J. Gen. Ghent. 2006, 76, 64-75. 

Nason et al. [20] reported that polycrystalline thin films (1-10 /am) of the nonlinear material 2-methyl-4-nitroaniline were deposited on Ag, Cu, and Si by conventional and ionized cluster beam deposition. The use of ions was found to promote a highly oriented film, with only a single x-ray diffraction orientation (112) being observed at reduced temperatures (-50 C). The effect of the ions on the physical microstructure of the films was to densify the film and reduce the size of the microcrystals. The films had powder-like optical properties and displayed a strong second harmonic from an N YAG laser. 

The polarizability and first hyperpolarizability of p-nitroaniline and its methyl-substituted derivatives have been calculated using a non-iterative approximation to the coupled-perturbed Kohn-Sham equation where the first-order derivatives of the field-dependent Kohn-Sham matrix are estimated using the finite field method" . This approximation turns out to be reliable with differences with respect to the fully coupled-perturbed Kohn-Sham values smaller than 1% and 5% for a and p, respectively. The agreement with the MP2 results is also good, which enables to employ this simplified method to deduce structure-property relationships. 

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