Article ID Journal Published Year Pages File Type
1411374 Journal of Molecular Structure 2009 8 Pages PDF
Abstract

Tautomerism and dimerization of 2,7-disubstituted-1,8-naphtyridines has been studied theoretically by quantum chemical methods and experimentally by liquid and solid state NMR and ESI-TOF mass spectral techniques. The heterocomplex formation has been proven in solution by variable temperature 1H NMR and in solid state by 13C CPMAS NMR spectra of a grinded mixture of two congeners. Secondary interactions have been proposed as driving forces in the heterocomplex formation. The energy differences between homo- and heterocomplexes were calculated with recently developed DFT + D methods. The energy data obtained by the quantum chemical methods are in agreement with the concept of secondary interactions and with the experimental observations.

Related Topics
Physical Sciences and Engineering Chemistry Organic Chemistry
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