Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives
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Predicting the properties of new energetic materials using computer simulations is the ultimate goal of many theoretical studies. [1] One of the most important tools for revealing the sensitivity of the energetic molecules is Molecular Electrostatic Potential (MEP). It is known that molecules of classical C,H,N,O-explosives have strongly positive electrostatic potential above the central areas of the molecular surfaces. [2] Values of electrostatic potentials on the surface of energetic molecules could be adjusted by introducing electron-donating groups in the molecules but also by non-covalent bonding. [2] While it is known that hydrogen bonds do affect the electrostatic potential and sensitivity of the energetic molecules, [3] influence of halogen bonds in halogen-containing energetic molecules is yet to be revealed. In this work, Cambridge Structural Database (CSD) was searched for the crystal structures of halogen-containing molecules of explosives. Halogen bonding patterns were ana...lyzed in extracted crystal structures. Based on the analysis of crystal structures, model systems for quantum chemical calculations were made. Quantum chemical calculations were used to calculate electrostatic potential maps of selected molecules and to examine the influence of halogen bonding on the electrostatic potential in the central areas of the studied energetic molecules. Results of this study could be of great importance for the development of the new rules for the design of halogen-containing energetic materials with improved sensitivity toward detonation.
Izvor:
4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa, 2020, 173-173Finansiranje / projekti:
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
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https://cherry.chem.bg.ac.rs/handle/123456789/4426https://isxb42020.net/wp-content/uploads/2020/11/ISXB4-Virtual-Programme-Abstract-eBook.pdf
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Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - CONF AU - Đunović, Aleksandra B. AU - Veljković, Dušan Ž. PY - 2020 UR - https://cherry.chem.bg.ac.rs/handle/123456789/4426 UR - https://isxb42020.net/wp-content/uploads/2020/11/ISXB4-Virtual-Programme-Abstract-eBook.pdf AB - Predicting the properties of new energetic materials using computer simulations is the ultimate goal of many theoretical studies. [1] One of the most important tools for revealing the sensitivity of the energetic molecules is Molecular Electrostatic Potential (MEP). It is known that molecules of classical C,H,N,O-explosives have strongly positive electrostatic potential above the central areas of the molecular surfaces. [2] Values of electrostatic potentials on the surface of energetic molecules could be adjusted by introducing electron-donating groups in the molecules but also by non-covalent bonding. [2] While it is known that hydrogen bonds do affect the electrostatic potential and sensitivity of the energetic molecules, [3] influence of halogen bonds in halogen-containing energetic molecules is yet to be revealed. In this work, Cambridge Structural Database (CSD) was searched for the crystal structures of halogen-containing molecules of explosives. Halogen bonding patterns were analyzed in extracted crystal structures. Based on the analysis of crystal structures, model systems for quantum chemical calculations were made. Quantum chemical calculations were used to calculate electrostatic potential maps of selected molecules and to examine the influence of halogen bonding on the electrostatic potential in the central areas of the studied energetic molecules. Results of this study could be of great importance for the development of the new rules for the design of halogen-containing energetic materials with improved sensitivity toward detonation. C3 - 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa T1 - Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives SP - 173 EP - 173 UR - https://hdl.handle.net/21.15107/rcub_cherry_4426 ER -
@conference{ author = "Đunović, Aleksandra B. and Veljković, Dušan Ž.", year = "2020", abstract = "Predicting the properties of new energetic materials using computer simulations is the ultimate goal of many theoretical studies. [1] One of the most important tools for revealing the sensitivity of the energetic molecules is Molecular Electrostatic Potential (MEP). It is known that molecules of classical C,H,N,O-explosives have strongly positive electrostatic potential above the central areas of the molecular surfaces. [2] Values of electrostatic potentials on the surface of energetic molecules could be adjusted by introducing electron-donating groups in the molecules but also by non-covalent bonding. [2] While it is known that hydrogen bonds do affect the electrostatic potential and sensitivity of the energetic molecules, [3] influence of halogen bonds in halogen-containing energetic molecules is yet to be revealed. In this work, Cambridge Structural Database (CSD) was searched for the crystal structures of halogen-containing molecules of explosives. Halogen bonding patterns were analyzed in extracted crystal structures. Based on the analysis of crystal structures, model systems for quantum chemical calculations were made. Quantum chemical calculations were used to calculate electrostatic potential maps of selected molecules and to examine the influence of halogen bonding on the electrostatic potential in the central areas of the studied energetic molecules. Results of this study could be of great importance for the development of the new rules for the design of halogen-containing energetic materials with improved sensitivity toward detonation.", journal = "4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa", title = "Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives", pages = "173-173", url = "https://hdl.handle.net/21.15107/rcub_cherry_4426" }
Đunović, A. B.,& Veljković, D. Ž.. (2020). Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa, 173-173. https://hdl.handle.net/21.15107/rcub_cherry_4426
Đunović AB, Veljković DŽ. Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives. in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa. 2020;:173-173. https://hdl.handle.net/21.15107/rcub_cherry_4426 .
Đunović, Aleksandra B., Veljković, Dušan Ž., "Quantum Chemical Study of Influence of Halogen Bonds on the Sensitivity of Organic Explosives" in 4th International Sympsium on Halogen Bonding, 2-5 November 2020, Stellenbosch Univeristy, South Africa (2020):173-173, https://hdl.handle.net/21.15107/rcub_cherry_4426 .