Optoelectronic properties of curved carbon systems

Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study

“…With respect to ionic liquids and imidazole cations, C (2) position is also of particular importance for specific reactive and spectroscopic properties [30][31][32][33]. Combination of DFT calculations and MD simulations is frequently used for the investigation and design of new organic molecules, such as imidazole derivatives, and ionic liquids [34][35][36][37][38][39][40][41]. Understanding stability and degradation properties of organic pharmaceutical molecules such as imidazole derivatives is also of importance for the improvement of advanced oxidation processes (AOP), which might be used for elimination of the aforementioned molecules for water resources [42][43][44][45][46][47][48].…”

Interactions of Schiff base compounds and their coordination complexes with the drug cisplatin

“…On the other side the LMP2 level of theory is not available in many molecular modeling packages so we decided to calculate binding energies at the DFT/B3LYP-D3 level of theory as well, which is a level of theory that is readily available in all molecular modeling packages capable of dealing with DFT calculations and which is recommended in cases when noncovalent interactions take place. [53][54][55] Although the LMP2 and DFT levels of theory provide expectedly different values of binding energies, the trends are completely in agreement. According to the binding energies, the strongest interaction occurs in the case of the system consisting of the 4-L complex and cisp, with the corresponding binding energy of À64 kcal mol À1 at the LMP2 level of theory (À61 kcal mol À1 at DFT level of theory).…”

Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

“…Thanks to these approaches various important reactive properties can be obtained for molecular structures that haven't been synthetized yet [18,19]. Beside determination of molecule's "hot spots", the strength of molecular modelling lies in the fact that various spectra can be simulated with very high precision, if the proper levels of theory are used.…”