Palavra-chave: THEORETICAL CALCULATIONS

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