RESUMO
The crystal/electronic structure and vibrational properties of the CuxTiSe2 intercalation compounds were studied combining experimental and theoretical techniques. The Cu added into the TiSe2 matrix was characterized as an intercalant atom into van der Waals gaps from Raman spectroscopy analysis. Theoretical and experimental data indicate the Cu-intercalation effect on the crystalline structure as a local disorder affecting [TiSe6] clusters from SeSe layers, which results in a volume expansion. A significant charge transfer from Cu atoms to the host lattice results in a change from Ti4+ to Ti3+ species, narrowing the band-gap and increasing the superconductivity of the material.
RESUMO
Trisubstituted thiazoles were synthesized and studied for their antimicrobial activity and supported by theoretical calculations. In addition, MIC, MBC and MFC were also tested. Moreover, the present study was analyzed to scrutinize comprehensive structure-activity relationships. In fact, LUMO orbital energy and orbital orientation was reliable to explain their antibacterial and antifungal assay. Amongst the tested compounds, tri-methyl-substituted thiazole compound showed higher antimicrobial activity and low MIC value due to highest LUMO energy.