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Valence Bond Studies of N5+
-
Richard D. Harcourta
and
Thomas M. Klapötkeb
Published/Copyright:
June 2, 2014
The results of STO-6G valence-bond studies are reported for the six π-electrons of C2v symmetry N5+, with π-electron core charges determined from the valence bond structures. Important types of canonical Lewis structures are calculated to carry either three atomic formal charges, arranged spatially as (+), (-) and (+) , as in
or a single (+) atomic formal charge, as in the “long-bond” structure
When localized molecular orbitals are used to accommodate bonding electrons between pairs of adjacent atoms, each of these types of Lewis structures, and others, are components of the increased-valence structure
whose bond properties are in qualitative accord with experimental estimates of the bond lengths for N5+. Consideration is also given to other types of valence bond representations for N5+, and the results of MP2 molecular orbital calculations for the hypothetical N82+ are reported. For the latter species, a stable energy minimum with C2 symmetry is obtained. Its bond lengths are related to those implied by a Lewis-type valence-bond structure
Received: 2002-5-18
Published Online: 2014-6-2
Published in Print: 2002-9-1
© 1946 – 2014: Verlag der Zeitschrift für Naturforschung
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