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18 May 1999 Nonlinear optical properties of lithium-containing derivatives
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The polarizability and first and second hyperpolarizabilities of several 4,4'-disubstituted trans- stilbene (tSB) derivatives, which include the NO2 group as an acceptor (A) and several lithium containing donors (D) have been computed. Ab initio theory using a 6-31G basis set at the SCF and MP2 levels has been sued to optimize the structure of tSB and the disubstituted derivative which includes the NO2 (A) and the NLi2 (D). Their polarizabilities and hyperpolarizabilities have also been computed at the SCF level. MP2 theory has been used to assess the effect of correlation on the largest polarizability and second hyperpolarizability components of the above compounds. The preset results, together with our recent work show that the second hyperpolarizabilities of some lithiated derivatives depend quite a lot on the molecular geometries and lithiation leads to a big increase of the hyperpolarizabilities of the resulting derivatives. This finding suggests that at lest some of the lithiated derivatives are very likely to be useful for non-linear optical applications.
© (1999) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
Manthos G. Papadopoulos, Ceorgios C. Screttas, Stavros G. Raptis, and Markos M. Theologitis "Nonlinear optical properties of lithium-containing derivatives", Proc. SPIE 3623, Organic Photonic Materials and Devices, (18 May 1999);

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