Theoretical study on BTF-based cocrystals: effect of external electric field
Renfa Zhang1, Wenxin Xia1, Xiaosong Xu1
1College of Safety Engineering and Engineering, Nanjing Tech University, Nanjing, 210009, China.
Journal of Molecular Modeling
|June 10, 2022
Summary
External electric fields impact energetic materials. Applying electric fields to benzotrifuroxan cocrystals alters their sensitivity by affecting energy gaps and bond stability, with BTF/TNAZ showing the highest sensitivity.
Area of Science:
- Materials Science
- Computational Chemistry
- Chemical Physics
Background:
- Cocrystal energetic materials sensitivity is crucial for safety and performance.
- External electric fields are known to influence material properties.
- Understanding these effects is key to designing safer energetic materials.
Purpose of the Study:
- To investigate the influence of external electric fields on the sensitivity of four benzotrifuroxan (BTF)-based cocrystals.
- To analyze the electronic and structural changes induced by electric fields.
- To correlate these changes with cocrystal sensitivity.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Methods included Atoms in Molecules (AIM), frontier molecular orbital analysis, and calculation of nitro group charges (QNO2), electron density (ρ), and electrostatic surface potentials (ESPs).
- Bond dissociation energy (EBDE) and interaction energy (Eint) of the C-NO2 bond were computed.
Main Results:
- Both positive and negative electric fields reduce the energy gap in BTF-based cocrystals.
- BTF/TNAZ was identified as the most sensitive cocrystal among those studied.
- Electric field strength correlates with changes in bond length, nitro group charge, and AIM electron density, influencing sensitivity.
Conclusions:
- External electric fields significantly modify the sensitivity of BTF-based cocrystals.
- The study provides a detailed molecular-level understanding of electric field effects on energetic materials.
- Results suggest potential for electric field-controlled sensitivity in energetic materials.
More Related Videos
08:00Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain
Published on: March 27, 2018
11.2K
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
8.6K
Related Concept Videos
02:58Crystal Field Theory - Octahedral Complexes
28.0K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
28.0K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
44.8K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
44.8K
01:27Induced Electric Fields: Applications
1.9K
An important distinction exists between the electric field induced by a changing magnetic field and the electrostatic field produced by a fixed charge distribution. Specifically, the induced electric field is nonconservative because it does not work in moving a charge over a closed path. In contrast, the electrostatic field is conservative and does no net work over a closed path. Hence, electric potential can be associated with the electrostatic field but not the induced field. The following...
1.9K
01:27Electrostatic Boundary Conditions in Dielectrics
1.4K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
1.4K
02:18X-ray Crystallography
24.3K
The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
24.3K
02:42Valence Bond Theory
9.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
9.7K