Palavra-chave: THEORETICAL CALCULATIONS

SOLVATION THEORY CRYSTAL PACKING EFFECTS IN VITRO DIGESTION METHOD ORBITAL INTERACTIONS FLUOROKETONES ELECTRONIC TRANSITIONS DIELS-ALDER MECHANISM S-METHYL HALOTHIOACETATES NMR GENERATOR COORDINATE METHOD GEOMETRICAL PARAMETERS INFRARED BIOACCESSIBILITY METHYL FLUOROESTERS COUPLING CONSTANTS CPMD MOLYBDENUM OXO-DIPEROXO COMPOUNDS 1H NMR SPECTROSCOPY VIBRATIONAL FREQUENCIES ACETAMIDES PHOTOLUMINESCENCE TRANS-2-HALOCYCLOHEXANOLS NMR SPECTROSCOPY FREE PARTICLE MODELS DFT SOLVATION IR STERECHEMICAL ISOMERISM CONFORMATIONAL ANALYSIS TRANS-1,2-DIHALOCYCLOHEXANES ELECTRONIC STRUCTURE SOLVENT EFFECTS HYDROGEN BONDS METHYL HALOACETATES HALOACETONES SPIN-SPIN COUPLINGS HYPERCONJUGATIVE INTERACTIONS INTRAMOLECULAR INTERACTIONS ELECTRONIC INTERACTIONS FLUOROAMIDES X-RAY CRYSTALLOGRAPHY AIMD INFRARED SPECTROSCOPY 2-SUBSTITUTED CYCLOHEXANONES 2-FLUORO-SUBSTITUTED N-N-DIMETHYLACETAMIDES 2-METHOXYCYCLOHEXANONE ALKYL ACRYLATE