Palavra-chave: THEORETICAL CALCULATIONS

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