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The indirect spin-spin coupling constants (SSCC) along with chemical shifts are the most important parameters given by NMR spectroscopy.1 In this work the study focus is the calculation of indirect nuclear spin-spin coupling constants with originates in the interactions with the surrounding electrons and does not disappear in isotropic media.2 The SSCCs are very sensitive to any variation in molecular geometric structure and provides information about the arrangement and the connectivity of atoms in a molecule.3 The use of DFT based calculations are an efficient approach in the description of indirect SSCCs for various molecular models of in organic chemistry. Given at same time accuracy and lower computational costs.2,4 Artigo Geral 65

Evaluation of the Best Theoretic Approach DFT Based for Indirect Spin-Spin Coupling Constants of 3-Ishwarone