DFT study of non-linear optical properties of derivatives of diphosphaferrocene

• Johan Urdaneta-Bracho Universidad Técnica de Manabí
• Homero Pérez-Pedroso Universidad de Zulia

DOI: https://doi.org/10.5281/zenodo.5593109

Keywords: diphosphaferrocene, NLO, optics, DFT, push-pull

Abstract

In this work, a preliminary study of the non-linear optical properties (NLO) of diphosphaferrocene derivatives was carried out at the DFT level. These properties were determined with the BLYP method and the DNP base set, implementing the finite field formalism based on the Kurtz equations. In general, the results obtained show that the effects of substituents on the phospholyl ring of diphosphaferrocene generate favorable increases in optical properties. Likewise, by generating a push-pull effect in a phospholyl ring of diphosphaferrocene, a high increase in NLO properties is observed. On the other hand, when the -NO2 group is introduced to the 2-styryl-diphosphaferrocene complex to form the push-pull system: (E)-2-(4-nitrophenyl)-2-ethenyl-diphosphaferrocene, it is observed that the properties are increase considerably, being the complex with the highest optical responses, which can be attributed to the strong attractor character of the nitro group, since the intramolecular charge transfer coincides with the orientation of the dipole moment, as has been reported in p -nitroaniline. Finally, diphosphaferrocene derivatives could be considered as molecular candidates for the design and creation of new materials in NLO.

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