Synthesis, molecular modelling and NLO properties of new ytterbium(iii) complexes with vildagliptin

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 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.J.A. Novoa-López would like to thank University of Vigo for its financial support under “Axudas predoutorais: Áreas de especial dificultade” PhD scholarship program. Support by Xunta de Galicia under projects K133131H64102 and K044131H64502 is gratefully acknowledged by P. Chamorro-Posada, H. Michinel and P. Martín-Ramos are grateful to Junta de Castilla y León for providing funds under project VA300A12-1