A theoretical study of medium effects on the transmission mechanisms of the fermi contact term of spin–spin coupling constants in the acetamide molecule

Solvent effects on different transmission mechanisms of spin–spin coupling constants are analyzed from a theoretical viewpoint. Medium effects are introduced using the solvaton model, and the decomposition of coupling constants in σ‐ and π‐electron transmitted components is accomplished with the PRMO method. Trends thus obtained are in fairly good agreement with experimental findings reported in the literature. In all types of couplings studied in this work, σ and π components show opposite behavior when increasing the polarity of the solvent. Copyright © 1984 John Wiley & Sons, Inc.

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Author Julio Cesar Facelli Biostatistics & Bioinformatics, Division of Translational Bi ...