Nonlinear optical properties of diphosphaferrocene. A theoretical study
Nonlinear optical properties of diphosphaferrocene. A theoretical study
DOI:
https://doi.org/10.33936/rev_bas_de_la_ciencia.v3i3.1575Keywords:
NLO, diphosphaferrocene, optics, DFT, (hyper) polarizabilities.Abstract
Non linear optics (NLO) has been developed in recent years as an important field of research due to its applicability in photoelectronics and photonic technology. In recent decades organometallic complexes have become a class of molecules of great interest in NLO. These complexes combine the advantages of organic molecules with the ones offered by inorganic salts. In this work, a computational quantum mechanics study of the electronic contribution in gas phase of the optical properties of diphosphaferrocene at a static level was carried out, using the CAM-B3LYP DFT Method and the 6-31+G(d,p) basic set, together with the finite field methodology based on Kurtz equations. Additionally, the ferrocene molecule was studied for comparison purposes. The theory-experimental comparison shows that the methodology used provides comparable values, showing a 93% correspondence for aave, and 87% for gave. With respect to the optical properties, it is observed that the diphosphaferrocene complex is mostly more polarizable than ferrocene. However, the greatest contributions are observed in the NLO properties, where for b, the calculated response for the diphosphaferrocene complex is 72 ua, different from, which does not respond because it is a symmetric center molecule. In gave, the answer is almost double. These results allow us to infer that the interaction of phospholyl rings with the Fe atom causes a greater perturbation or delocalization of the electronic density of the molecule, promoting high optical responses when an electric field is applied, cataloging it as a potential candidate for the design of new NLO materials.
Key words: NLO, diphosphaferrocene, optics, DFT, (hyper) polarizabilities.
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