Remarks on the modelling of molecular binding forces in the Glue-DNT interaction

Tseki, Potlaki Foster; Rwexwana, Andisiwe ; Mostert, Frikkie J

Abstract

The interactions between cyanoacrylate type of glue and model compounds for TNT are investigated using mainly spectroscopic techniques. Electrostatic fields emanating from dispersion and dipole interactions are thought to dominate the energy of interaction without any evidence for hydrogen bonding between the glue and any of the substrates. Vibronic spectral data strongly suggests polarization of the vibrational manifolds of the substrates. Careful analysis of nuclear magnetic resonance spectral data reveals a good correlation between the nuclear magnetic resonance (nmr) chemical shifts and the measured infrared shifts in the glue matrix. This profound observation may have implications for theoretical calculations of nmr chemical shifts.


Keyword(s)

Vibronic polarization, dispersion, dipole, infrared shifts, nmr chemical shifts, glue matrix, 2,4-DNT/TNT.


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