DFT Investigation of the Tri(amino)amine N(NH2)32+ and the Tri(azido)amine N(N3)32+ Dications and Related Mixed Amino(azido)ammonium Ions (N3)xN(NH2)4-x+ (x = 0−4)1
- 21 September 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 41 (21) , 5589-5592
- https://doi.org/10.1021/ic020358r
Abstract
Structures of the tri(amino)amine N(NH2)32+ and the tri(azido)amine N(N3)32+ dications were calculated at the density functional theory (DFT) B3LYP/6-311+G* level. The tri(amino)amine dication (NH2)3N2+ (1) was found to be highly resonance stabilized with a high kinetic barrier for deprotonation. The structures of diamino(azido)amine dication (NH2)2N(N3)2+ (2), amino(diazido)amine dication (NH2)N(N3)22+ (3), and tri(azido)amine dication (N3)3N2+ (4) were also found to be highly resonance stabilized. The structures and energetics of the related mixed amino(azido)ammonium ions (N3)xN(NH2)4-x+ (x = 0−4) were also calculated.This publication has 21 references indexed in Scilit:
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