What question did this study set out to answer?

To determine how structural crystal voids affect the energy required to dissociate the H3C–NO2 bond in solid nitromethane.

September 1, 1989International Journal of Quantum Chemistry

Ab‐Initio MRD‐CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II.H3C—NO2 decomposition of nitromethane in a nitromethane crystal with voids

View Full Paper

Ask AI

Bookmark

To determine how structural crystal voids affect the energy required to dissociate the H3C–NO2 bond in solid nitromethane.
Applied ab initio self-consistent field (SCF) calculations explicitly modeling a reference nitromethane molecule and its immediate neighbors, embedded in multipole representations of distant crystal molecules.
Localized the molecular orbitals and folded non-active occupied localized orbitals into an effective multireference double excitation-configuration interaction (MRD-CI) Hamiltonian.
Simulated bond cleavage in systems modified by introducing voids into the explicitly treated SCF cluster and the surrounding multipole lattice.
Reaffirmed that dissociating the H3C–NO2 bond requires higher energy in a crystal lattice than in a free gas-phase molecule due to surrounding intermolecular forces.
Demonstrated that the presence of voids across both the explicitly modeled and multipole-represented crystal regions modulates the solid-state bond dissociation energies.

Discussion

No takes yet. Share an insight, caveat, or question.

Implication

Quantum chemical study reveals the impact of crystal voids on nitromethane bond dissociation energies, suggesting structural defects alter solid-state explosive decomposition pathways.

Cite This Study

Roszak et al. (1989) studied this question.

synapsesocial.com/papers/6a9da2f53301e6dbf3d9b1b2 https://doi.org/10.1002/qua.560360318

View Full Paper

Ask AI

Bookmark

Implication

Quantum chemical study reveals the impact of crystal voids on nitromethane bond dissociation energies, suggesting structural defects alter solid-state explosive decomposition pathways.

Ab‐Initio MRD‐CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II.H3C—NO2 decomposition of nitromethane in a nitromethane crystal with voids

Key Points

Discussion

Implication

Cite This Study

Ab‐Initio MRD‐CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II.H3C—NO2 decomposition of nitromethane in a nitromethane crystal with voids

Key Points

Discussion

Implication

Cite This Study

Also Consider

Also Consider