Conformational stability of peroxynitric acid molecule and the barriers to internal rotation about the O−O and N−O bonds View Full Text


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Article Info

DATE

1997-04

AUTHORS

V. L. Antonovsky, K. V. Bozhenko

ABSTRACT

The structure of conformers and potential curves of the internal rotation (PCR) about the O−O and N−O bonds in peroxynitric acid (PNA) were calculated by the unrestricted Hartree-Fock-Roothaan method. The standard valence-split 6–31G and 6–31G* basis sets were used. The presence of two maxima on every curve has been shown. To refine the values of barriers to the internal rotation in the regions of minima and maxima of PCR, calculations taking into account the electron correlation energy have been carried out at the second- and fourth-order Møller-Plesset level of perturbation theory (MP2 and MP4, respectively). At the MP4/6-61G* level of approximation, the barriers to the rotation about the O−O bond are equal to 8.6 kJ mol−1 and 14.7 kJ mol−1, and both barriers to the rotation about the N−O bond are equal to 33.5 kJ mol−1. The results are compared with those published for PCR in hydrogen peroxide and peroxynitric acid. More... »

PAGES

653-657

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf02495190

DOI

http://dx.doi.org/10.1007/bf02495190

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1021894177


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