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J Phys Chem A. 2008 Nov 20;112(46):11724-30. doi: 10.1021/jp801501g. Epub 2008 Oct 24.

Structure and relative stability of drum-like C4nN2n n = 3-8) cages and their hydrogenated products C4nH4nN2n (n = 3-8) cages.

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Department of Chemistry, East China University of Science and Technology, Shanghai, China.

Erratum in

  • J Phys Chem A. 2009 Dec 24;113(51):14180.


The drum-like C4nNn (n = 3-8) cages and corresponding hydrogenated products C4n H4nN2n (n = 3-8) are studied at the DFT B3LYP/6-31G** level. Their structures, energies, and vibrational frequencies have been investigated. Comparison of heat of formation reveals that C32N16 with D8h symmetry in the C4nN2n (n = 3-8) series is a promising candidate as high energy density matter. The calculation of the DeltaG and DeltaH for the hydrogenation of C4nN2n (n = 3-8) shows that it is an exothermic reaction at 298 K and the C4nH4nN2n (n = 3-8) species are more stable than C4nN2n (n = 3-8) species. The analysis of molecular orbital and selected bond lengths of N-N and C-C provides another insight about their stability. Combined with the nucleus-independent chemical shifts (NICS) calculation, it is indicated that molecular stability for cage-shaped molecules depends on not only aromatic character but also the cage effect.


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