Two nonlinear optical ytterbium(III) complexes with vildagliptin have been synthesized and their ground state geometries have been predicted by semi-empirical quantum chemistry methods: [Yb(vilda) 3 (acac)] and [Yb(vilda) 2 (acac)(bipy)], where vilda = vildagliptin, acac = acetylacetonate and bipy = 2,2'-bipyridine. ATR-Fourier transform infrared (ATR-FTIR) spectral studies have been carried out to identify the functional groups of the novel complexes. The third order nonlinear optical response

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... has been experimentally studied using Z-scan and P-scan methods, and static and frequency dependent second hyperpolarizabilities have been theoretically investigated using the Sparkle/PM6 model. The novel materials in diluted solutions have nonlinear refractive indices comparable to that of carbon disulphide.