Optical, thermal and semiempirical study of Samarium bi-tartrate trihydrate

Abstract

In this comprehensive study, we investigated the structure, optical, and thermal aspects of [Sm(C4H5O6)(C4H4O6)][3H2O], a samarium based metal-organic framework. Testing and exploring advanced semiempirical quantum models, we provide some insights into ground-state molecular properties within the solid metal-organic framework. The single-excitation configuration interaction approach within the spectroscopic method INDO/S-CIS was utilized in the computation of UV spectra, singlet, and triplet excited states for the uncoordinated organic component. We also exploited the established Judd-Ofelt theory to elucidate the spectroscopic properties, allowing us to predict various attributes, including absorption and luminescence traits. The inclusion of thermogravimetric analysis exposes a multifaceted thermal decomposition process. Moreover, this analysis was explored in the determination of activation energies associated with distinct stages of decomposition.