Palavra-chave: THEORETICAL CALCULATIONS

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