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

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dc.contributor.author Mostert, Frikkie J
dc.contributor.author Rwexwana, A
dc.contributor.author Tseki, PF
dc.date.accessioned 2022-02-14T07:57:29Z
dc.date.available 2022-02-14T07:57:29Z
dc.date.issued 2020-07
dc.identifier.citation Mostert, F.J., Rwexwana, A. & Tseki, P. 2020. Remarks on the modelling of molecular binding forces in the Glue-DNT interaction. <i>Indian Journal of Chemistry Section A, 5A.</i> http://hdl.handle.net/10204/12277 en_ZA
dc.identifier.issn 0376-4710
dc.identifier.issn 0975-0975
dc.identifier.uri http://hdl.handle.net/10204/12277
dc.description.abstract 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. en_US
dc.format Fulltext en_US
dc.language.iso en en_US
dc.relation.uri http://nopr.niscair.res.in/bitstream/123456789/54830/1/IJCA%2059A%287%29%20948-951.pdf en_US
dc.relation.uri http://nopr.niscair.res.in/handle/123456789/54830 en_US
dc.source Indian Journal of Chemistry Section A, 5A en_US
dc.subject Vibronic polarization en_US
dc.subject Dispersion en_US
dc.subject Dipole en_US
dc.subject Infrared shifts en_US
dc.subject NMR chemical shifts en_US
dc.subject Glue matrix en_US
dc.subject 2,4-DNT/TNT en_US
dc.title Remarks on the modelling of molecular binding forces in the Glue-DNT interaction en_US
dc.type Article en_US
dc.description.pages 948-951 en_US
dc.description.note Article published in Indian Journal of Chemistry Section A: http://nopr.niscair.res.in/handle/123456789/54830 en_US
dc.description.cluster Defence and Security en_US
dc.description.impactarea Landward Sciences en_US
dc.identifier.apacitation Mostert, F. J., Rwexwana, A., & Tseki, P. (2020). Remarks on the modelling of molecular binding forces in the Glue-DNT interaction. <i>Indian Journal of Chemistry Section A, 5A</i>, http://hdl.handle.net/10204/12277 en_ZA
dc.identifier.chicagocitation Mostert, Frikkie J, A Rwexwana, and PF Tseki "Remarks on the modelling of molecular binding forces in the Glue-DNT interaction." <i>Indian Journal of Chemistry Section A, 5A</i> (2020) http://hdl.handle.net/10204/12277 en_ZA
dc.identifier.vancouvercitation Mostert 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. en_ZA
dc.identifier.ris 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 - en_ZA
dc.identifier.worklist 24411 en_US


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