NBO analysis has been used to predict the most accurate Lewis structure of the studied molecules. Dipole moment, polarizability and HOMO-LUMO gap values predicted better nonlinear optical properties (NLO) for the than the 3 AQ ligand.
The TD-DFT results of the complex showed a Ï€-Ï€* transition band at 240.3-242.6 nm (f = 0.1334-0.1348) which has longer wavelength and lower absorption intensity than that for the free 3 AQ (233.2 nm, f = 0.3958). The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) 1H chemical shift values of the free and coordinated 3 AQ in the ground state have been calculated by using DFT/B3LYP method. The new (3 AQ = 3-aminoquinoline and TCA = Trichloroacetate) complex is synthesized and characterized using elemental analysis, FTIR, NMR and mass spectroscopy. Quantum chemical study, spectroscopic investigations, NBO and HOMO-LUMO analyses of 3-aminoquinoline (3 AQ) and complex (TCA = Trichloroacetate) O AqüÃfero Guarani é considerado um dos maiores aqüÃferos do mundo, estendendo-se por uma área transfronteiriça estimada em 1,2 milhões de km², nos quais 71% encontram-se no Brasil, 19% na Argentina, 6% no Paraguai e 4% no Uruguai. Thermodynamics of the oxidation-reduction reaction ), vary with the independent variables T, pH, and I.ĭissertação (mestrado) - Universidade Federal de Santa Catarina, Centro de Ciências JurÃdicas.