Article
Structure and Thermodynamic Properties of Nitroformic Acid, Nitroformyl Nitrate, and Ammonium Nitroformate
Structural Chemistry
Document Type
Article
Publication Date
6-1-2012
Disciplines
Abstract
As part of a series of investigations of molecules with large numbers of nitro groups, the structures and properties of nitroformic acid, NO2CO2H, nitroformyl nitrate, NO2C(O)ONO2, and the ion pair ammonium nitroformate, NH4NO2CO2, have been determined using GX theories (X = 2, 3, 4). Minimum-energy structures, vibrational frequencies, selected bond energies, and enthalpies of formation were determined. The title substances may not have much application as high energy materials like other high-nitro compounds, but they may act as good nitrating agents since certain bonds in the molecules are of low enough energy to suggest high reactivity.
DOI
10.1007/s11224-011-9915-8
Publisher's Statement
“The final publication is available at link.springer.com”.
Citation Information
Ball, D. Structure and thermodynamic properties of nitroformic acid, nitroformyl nitrate, and ammonium nitroformate. Structural Chemistry 2012, 23, 693-701.