Modeling polymorphism-solvated supramolecular clusters reveal the solvent selection of SHG active and inactive dimorphs

Article Abstract:

Dimorphic forms of 4-(4-hydroxypiperidinyl) nitrobenzene, which are second harmonic generation (SHG) active and inactive, are studied. The preferential formation of the centrosymmetric structure in polar solvents and the noncentrosymmetric structure in nonpolar solvents is demonstrated by crystallization from a variety of solvents.

Methods, Crystallization, Polymorphism (Crystallography)

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Can octupolar molecules be poled by an external electric field?

Article Abstract:

Molecular dynamics computer simulations conducted on an ensemble of prototypical octupolar molecules, namely 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in chloroform, is studied. It is found that TATB molecules exhibit dipole moments and that the applied external electric fields have strong effects on the molecular dipole moments.

Molecular dynamics, Nonlinear optics, Amino compounds

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Investigation of the slide of the single layer of the 1,3,5-triamino-2,4,6-trinitrobenzene crystal: sliding potential and orientation

Article Abstract:

The sliding potential and orientation of a single layer of the 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) crystal which could be utilized as a desensitizer versus mechanical stimuli is demonstrated.

Explosives, Explosives Manufacturing, Density functionals, Density functional theory, Mechanical properties

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