Abstract
Ab initio molecular orbital calculations at the 3–21G level have been employed to explore structures, bond order, and bond deviation indices for a series of aza- and diazatetrahedranes and aza-, diaza-, triaza-, and tetraazaprismanes as well as their hydrocarbon analogs. The introduction of nitrogens has the effect of strengthening C-C and some of the N-C bonds, while the presence of N-N bonds introduces a decrease in relative thermodynamic stability in the aza-prismane series.
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Murray, J. S.; Sukumar, N.; Ranganathan, S.; Politzer, P., submitted for publication.
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Politzer, P., Seminario, J.M. Relative bond strengths in tetrahedrane, prismane, and some of their aza analogs. Struct Chem 1, 29–32 (1990). https://doi.org/10.1007/BF00675781
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DOI: https://doi.org/10.1007/BF00675781