Heterocyclic Betaines. 13. Synthesis and Electronic and Molecular Structures of Methylenepyridinium and Methyleneimidazolium Azolate Inner Salts

Article abstract of DOI:10.1021/jo00044a014

A convenient synthesis of several examples of betaines 3 and 4 is reported.The electronic and molecular structure of the title betaines 3 and 4 is investigated in terms of a single-crystal diffraction X-ray analysis of compound 7, spectroscopic methods, and experimental dipole moment values (12.34-15.34 D).Semiempirical molecular orbital calculations (MNDO and AM1 methods) provide a useful complementary information to the experimental results.