Abstract
Ab initio molecular orbital theory calculations combined with mass spectrometric experiments show that the gas phase protonation of HNCO yields [H 2NCO] + (Δ H f 0=672 kJ mol −1), whereas HCNO produces [HCNOH] + (Δ H f 0=990 kJ mol −1). The proton affinity of fulminic acid, HCNO, is estimated to be 758 kJ mol −1.
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