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View Full Version : TNAZ and nitramine molecule models


simply RED
February 28th, 2003, 04:22 PM
Somebody has a molecule model of TNAZ? You may say making one is easy, but it was not for me. Especially the angles of the CC=N-NO2 structure. Is the N atom of the NO2 group complanar to the other 3 aroms?

Mr Cool
February 28th, 2003, 04:32 PM
Is there a reason, other than curiosity?
I always come accross this sort of data while searching fo things, I don't remember seeing this info for TNAZ though but if I do I'll post it for you.
But I would say the -NO<sub>2</sub>'s N is not coplanar with the C-N-C in the ring, because N's lone pair generally makes it a bit tetrahedral as it repels bonding electron pairs.

simply RED
February 28th, 2003, 04:51 PM
The reason is density prediction. And prediction of activation energy of nitration. I need the exact angles or at least very near of TNAZ like structure 4 atoms ring with one N-nitramine.
If somebody has the angles in 1-azo-1-nitro cyclopentane
cyclco (-CH2-CH2-CH2-CH2-N(NO2)-) will also be nice.
Oh, its not simple... For example see HMX molecule. some C-N-N angles are 119!
Better understanding of explosives means understanding their molecules.

simply RED
February 24th, 2004, 11:15 AM
As i started to understand deeply the intimate structure of the matter it become sure that the nitramine group in TNAZ is not completely planar. Anyway it is more "planar" than sp3 hybridized normal C atom.

Vulture, use more suphisticated methods when making molecule models. In RDX and HMX the nitramine gruops are "completely" planar. They look like sp2 C atoms. In HNIW you have many different effects wich is impossible to predict. The model you tried to make is clearly only empirical.