Etudes théoriques des propriétés optiques non linéaires d'anions aromatiques et de leurs complexes organométalliques (original) (raw)

2005

Abstract

We study theoretically the optical properties (, , ) of a series of aromatic anions of the S-, , and substituent groups, with n = 1, 2, 3 benzene rings, by using PM3 parametrization, Ab Initio at Hartree-Fock HF, M¢ller-Plesset MP2 and MP4 levels, and DFT methods at B3LYP level with the 6-31+G(d,p) and 6-311++G(3d,3p) basis sets. The dynamic properties where also evaluated with the Time Dependent Hartree-Fock (TDHF). Coupled Clusters CC methods were used for the benzene-thiolate anion properties only. Additionally, the nonlinear properties at PM3 level of some organometallic thiolates complexes: , where M = Zn, Cd,Hg, Pb and m = 3, 4, were also studied. On the other hand, we determined using the hyper Rayleigh-Scattering HRS experimental technique of some new synthesized chiral carboxylates salts using methanol as solvent and we also measured a series of bases of nucleic acid such as uracil, thymine, adenine, cytosine and 5-fluorouracil compounds in water solutions. Also, was stu...

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