Cyclodextrins are widely used nowadays in many fields, including therapeutic systems, due to their ability to form inclusion complexes with a wide variety of compounds. In this study we present a series of molecular dynamics (MD) simulations on β-cyclodextrin/propiconazole inclusion complexes in order to gain insights on the inclusion process. The data obtained from constraint-free molecular dy...

The collective electronic oscillators (CEO) approach based on the TDHF approximation is combined with INDO/S, MNDO, AM1, and PM3 semiempirical Hamiltonians. This technique is applied to compute and analyze the electronic structure of acceptor-substituted oligomers and conjugated polymers. Calculated excited-state energies and oscillator strengths agree well with the experimental data and with e...

Several modifications that have been made to the NDDO core-core interaction term and to the method of parameter optimization are described. These changes have resulted in a more complete parameter optimization, called PM6, which has, in turn, allowed 70 elements to be parameterized. The average unsigned error (AUE) between calculated and reference heats of formation for 4,492 species was 8.0 kc...

The aquatic plant water hyacinth is a powerful tool for mediating pollution from aquatic environment. PM3 semiempirical method and FTIR spectroscopy was used to predicate the mechanism of pollution control. First the plant is subjected to acetic acid 0.1 M for 19 hours. FTIR proves that the plant is cellulose like material. Furthermore, the acetylated plant is looks like cellulose acetate. The ...

The spectroscopic data for a range of cyclopenta-[d][1,2,3]-triazine derivative dyes have been evaluated using various standard computational approaches. Absorption these were obtained the ZINDO/S semi-empirical model vertical excitation energies structures optimised with AM1, PM3, and PM6 methods. These studies conducted under vacuum solution states polarisation continuum (PCM) implicit solvat...

In this work, the interaction energies of some commercial molecules that are still used clinically with aminoacids in active region tyrosine kinase were calculated by semi-empirical methods such as AM1 and PM3. There already results DFT published an article previously. By comparing there those found here, it has been discussed whether much shorter computation times can be to estimate most criti...

The reactions of Te, TeCl4 and MC15 (M = Nb, Ta) in a sealed evacuated ampoule at 170 °C yield Te4(NbCl6)2 and Te4(TaCl6j2 as black, moisture sensitive crystals. Te4(TaBr6)2 is obtained from Te2Br and TaBr3 at 175 °C, and Te4(Ta2OBr1()) is obtained in small yields as byproduct. The crystal structure determinations (all triclinic, PI, lattice constants for Te4(NbCl6)2: a = 654,2 pm, b = 673,9 pm...