Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1411374 | Journal of Molecular Structure | 2009 | 8 Pages |
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.
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Authors
Borys Osmialowski, Erkki Kolehmainen, Elina Sievanen, Reijo Kauppinen, Babita Behera,