Palavra-chave: THEORETICAL CALCULATIONS

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