N62+ and N42+ Dications and Their N12 and N10 Azido Derivatives: DFT/GIAO-MP2 Theoretical Studies1
- 8 March 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 123 (14) , 3308-3310
- https://doi.org/10.1021/ja002253y
Abstract
The structures and energies of N62+ and N42+ were calculated by using the density functional theory method at the B3LYP/cc-aug-pVTZ level. The C2h symmetric form 1 and D∞h form 5 were found to be the stable minima for N62+ and N42+, respectively. Dissociation of 1 into 5 and N2 was computed to be endothermic by 25.1 kcal/mol. 15N 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 N12 and N10.This publication has 13 references indexed in Scilit:
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