Abstract
The keto-enolic equilibrium has been investigated for dinitrosomethane. Ab initio tautomeric and conformational analyses are presented for the 11 plausible forms of this molecular system. Full geometry optimizations for all enolic and ketonic forms have been performed at the HF level with the 3–21G and 6–31G ∗∗ basis sets. All of the eight enolic forms are more stable than the three ketonic species. The most stable conformer of the enolic tautomer has been predicted to be the most extended one. The difference in conformational behavior with respect to the isoelectronic malonaldehyde is discussed.
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