Heterocyclic betaines. 13. Synthesis and electronic and molecular structures of methylenepyridinium and methyleneimidazolium azolate inner salts

E Alcalde, L Perez-Garcia, C Miravitlles…

Index: Alcalde, Ermitas; Perez-Garcia, Lluisa; Miravitlles, Carlos; Rius, Jordi; Valenti, Eduard Journal of Organic Chemistry, 1992 , vol. 57, # 18 p. 4829 - 4834

Full Text: HTML

Citation Number: 17

Abstract

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 ...