Chemical bonding in energetic materials: β-NTO Article (Web of Science)


  • The electron density and related properties of the quasi-stable β form of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO; space group P21/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 Kα radiation. Two detector settings, several φ settings, 0.3° ω scans and 160 s exposure time per frame gave R int = 0.0215 for 68 989 (4080 unique) reflections and (sin θ/λ)max = 1.23 Å−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.

publication date

  • 2001

number of pages

  • 6

start page

  • 359

end page

  • 365


  • 57


  • 3