N6(2+) and N4(2+) dications and their n(12) and n(10) azido derivatives: DFT/GIAO-MP2 theoretical studies.
The structures and energies of N(6)(2+) and N(4)(2+) were calculated by using the density functional theory method at the B3LYP/cc-aug-pVTZ level. The C(2)(h)() symmetric form 1 and D(infinity)(h) form 5 were found to be the stable minima for N(6)(2+) and N(4)(2+), respectively. Dissociation of 1 into 5 and N(2) was computed to be endothermic by 25.1 kcal/mol. (15)N NMR chemical shifts and vibrational frequencies of 1 and 5 were also calculated. Interactions of 1 and 5 with azide ions were also probed representing N(12) and N(10).
Olah
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Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, California 90089-1661, USA.
Surya Prakash
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Rasul
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