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

Mostert, Frikkie JRwexwana, ATseki, PF2022-02-142022-02-142020-07Mostert, F.J., Rwexwana, A. & Tseki, P. 2020. Remarks on the modelling of molecular binding forces in the Glue-DNT interaction. Indian Journal of Chemistry Section A, 5A. http://hdl.handle.net/10204/122770376-47100975-0975http://hdl.handle.net/10204/12277The interactions between cyanoacrylate type of glue and model compounds for dinitrotoluene (DNT) and trinitrotoluene (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 (nmr) spectral data reveals a good correlation between the 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.FulltextenVibronic polarizationDispersionDipoleInfrared shiftsNMR chemical shiftsGlue matrix2,4-DNT/TNTRemarks on the modelling of molecular binding forces in the Glue-DNT interactionArticleMostert, F. J., Rwexwana, A., & Tseki, P. (2020). Remarks on the modelling of molecular binding forces in the Glue-DNT interaction. Indian Journal of Chemistry Section A, 5A, http://hdl.handle.net/10204/12277Mostert, Frikkie J, A Rwexwana, and PF Tseki "Remarks on the modelling of molecular binding forces in the Glue-DNT interaction." Indian Journal of Chemistry Section A, 5A (2020) http://hdl.handle.net/10204/12277Mostert FJ, Rwexwana A, Tseki P. Remarks on the modelling of molecular binding forces in the Glue-DNT interaction. Indian Journal of Chemistry Section A, 5A. 2020; http://hdl.handle.net/10204/12277.TY - Article AU - Mostert, Frikkie J AU - Rwexwana, A AU - Tseki, PF AB - The interactions between cyanoacrylate type of glue and model compounds for dinitrotoluene (DNT) and trinitrotoluene (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 (nmr) spectral data reveals a good correlation between the 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. DA - 2020-07 DB - ResearchSpace DP - CSIR J1 - Indian Journal of Chemistry Section A, 5A KW - Vibronic polarization KW - Dispersion KW - Dipole KW - Infrared shifts KW - NMR chemical shifts KW - Glue matrix KW - 2,4-DNT/TNT LK - https://researchspace.csir.co.za PY - 2020 SM - 0376-4710 SM - 0975-0975 T1 - Remarks on the modelling of molecular binding forces in the Glue-DNT interaction TI - Remarks on the modelling of molecular binding forces in the Glue-DNT interaction UR - http://hdl.handle.net/10204/12277 ER -24411