Chemical bonding in energetic materials: beta-NTO
Related Experiment Video
Updated: Oct 7, 2026

Preparation and Reactivity of Gasless Nanostructured Energetic Materials
Published on: April 2, 2015
1Department of Chemistry, University of Toledo, Toledo, OH 43606, USA.
Abstract:
The electron density and related properties of the quasi-stable beta form of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO; space group P2(1)/c) have been determined from a low-temperature [100 (1) K] X-ray diffraction experiment. Intensities were measured with a 2K CCD Bruker diffractometer using Ag Kalpha radiation. Two detector settings, several varphi settings, 0.3 degrees omega scans and 160 s exposure time per frame gave R(int) = 0.0215 for 68 989 (4080 unique) reflections and (sin straight theta/lambda)(max) = 1.23 A(-1). The Hansen-Coppens [Acta Cryst. (1978), A34, 909-921] multipole model as implemented in the XD program gave R = 0.0333 (all reflections), which allowed calculation of the electron density, Laplacian and electrostatic potential distributions. The bonding (3,-1) critical points and the molecular dipole moment of 3.2 (1) D were also obtained. Chemical bonding in the molecule is discussed.
Related Concept Videos
Chemical Bonds
Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
Polar Covalent Bonds
Types of Chemical Bonds
Types of Chemical Bonds
Nuclear Binding Energy
Ionic Bonding and Electron Transfer

