Ab initio study of the ground state and conformational stability of peroxyacetyl nitrate in internal rotation about the peroxide bond View Full Text


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Article Info

DATE

1998-04

AUTHORS

V. L. Antonovsky, K. V. Bozhenko

ABSTRACT

The molecular and electronic structure of the ground state of peroxyacetyl nitrate (PAN) was calculated by the unrestricted Hartree-Fock-Roothaan method with the use of the standard 3–21G and 6–31G basis set. The potential curve of the internal rotation about the peroxide bond of PAN was calculated with the 6–31G basis set. The curve contains two maxima. The ground state of PAN is characterized by a structure in which groups of atoms adjacent to the peroxide bond lie in planes that are perpendicular to each other (the dihedral angle ϱ(COON) is 89.9°). The calculated barriers to rotation are 19.6 and 66.8 kJ mol−1. More... »

PAGES

578-583

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf02495956

DOI

http://dx.doi.org/10.1007/bf02495956

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1025806614


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