Liu WG1, Dasgupta S, Zybin SV, Goddard WA 3rd.
J Phys Chem A. 2011 May 26;115(20):5221-9. doi: 10.1021/jp202021s. Epub 2011 Apr 28.We report quantum mechanics calculations (B3LYP flavor of density functional theory) to determine the chemical reaction mechanism underlying the hypergolic reaction of pure HNO(3) with N,N,N',N'-tetramethylethylenediamine (TMEDA) and N,N,N',N'-tetramethylmethylenediamine (TMMDA). TMEDA and TMMDA are dimethyl amines linked by two CH(2) groups or one CH(2) group, respectively, but ignite very differently with HNO(3). Read More