The importance of the localization of the π-electron system on its ability to transmit the fermi contact term of HH coupling constants. A theoretical and experimental study

Semiquantitative relationships between the localization of a π-electron system and its capacity to contribute to the spin-spin coupling constants are found theoretically and experimentally. Theoretically, enlargements of the IN DO basis set and the tautomeric structures of 2-hydroxypyridine are used. Experimentally, the long-range HH coupling constants in 6-methyl-2-pyridone are compared with the corresponding couplings in 2-X-6-methylpyridines (X = amino, formyl, cyano). Evidence shows that the π-contribution to the HH coupling constants is greater when the localization of this electron system is increased. © 1983.

Duke Scholars

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