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J Mol Model. 2012 Jun;18(6):2805-11. doi: 10.1007/s00894-011-1273-3. Epub 2011 Nov 27.

Harmonic force field for nitro compounds.

Author information

1
Department of Chemical Engineering, Texas A&M University, College Station, TX 77843, USA.

Abstract

Molecular simulations leading to sensors for the detection of explosive compounds require force field parameters that can reproduce the mechanical and vibrational properties of energetic materials. We developed precise harmonic force fields for alanine polypeptides and glycine oligopeptides using the FUERZA procedure that uses the Hessian tensor (obtained from ab initio calculations) to calculate precise parameters. In this work, we used the same procedure to calculate generalized force field parameters of several nitro compounds. We found a linear relationship between force constant and bond distance. The average angle in the nitro compounds was 116°, excluding the 90° angle of the carbon atoms in the octanitrocubane. The calculated parameters permitted the accurate molecular modeling of nitro compounds containing many functional groups. Results were acceptable when compared with others obtained using methods that are specific for one type of molecule, and much better than others obtained using methods that are too general (these ignore the chemical effects of surrounding atoms on the bonding and therefore the bond strength, which affects the mechanical and vibrational properties of the whole molecule).

PMID:
22119786
DOI:
10.1007/s00894-011-1273-3
[Indexed for MEDLINE]

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