TAUTOMERIC AND CONFORMATIONAL EQUILIBRIA IN DINITROSOMETHANE

The keto-enolic equilibrium has been investigated for dinitrosomethane . Ab initio tautomeric and conformational analyses are presented for t he 11 plausible forms of this molecular system. Full geometry optimiza tions for all enolic and ketonic forms have been performed at the HF l evel with the 3-21G and 6-31G* basis sets. All of the eight enolic fo rms are more stable than the three ketonic species. The most stable co nformer of the enolic tautomer has been predicted to be the most exten ded one. The difference in conformational behavior with respect to the isoelectronic malonaldehyde is discussed.