Abstract
We have carried out nonempirical calculations of the potential surface for isomeric rearrangements of the molecules N2O, N2S, PNO, PNS, P2O, and P2S. It was found that for the molecules N2O and N2S a linear structure is considerably more favorable than a cyclic one, which lies 60 kcal·mole−1 higher and has low stability. For P2O and P2S the linear and cyclic isomers have similar energies. For PNO and PNS there are two linear isomers and one cyclic isomer. The isomers are separated by appreciable barriers and can exist independently. It is predicted for the ABC molecules with 16 valence electrons that if two or all three of the atoms belong to the third or a later period, then the cyclic isomers should be favored to at least the same extent as the linear isomers.
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Schedule a callMore From: Bulletin of the Academy of Sciences of the USSR Division of Chemical Science
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