Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules
Конференцијски прилог (Објављена верзија)
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In this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more signific...ant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue.
Кључне речи:
high energetic materials (HEMs) / halogen substituents / nitroaromatic molecules / bond dissociation energyИзвор:
8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia, 2022, 136-136Издавач:
- Belgrade : Serbian Chemical Society
Финансирање / пројекти:
- CD-HEM - Computational Design of High Energetic Materials: Case of Chelate Complexes (RS-ScienceFundRS-Promis-6066886)
Институција/група
IHTMTY - CONF AU - Đunović, Aleksandra B. AU - Veljković, Ivana S. AU - Veljković, Dušan PY - 2022 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6700 AB - In this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue. PB - Belgrade : Serbian Chemical Society C3 - 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia T1 - Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules SP - 136 EP - 136 UR - https://hdl.handle.net/21.15107/rcub_cer_6700 ER -
@conference{ author = "Đunović, Aleksandra B. and Veljković, Ivana S. and Veljković, Dušan", year = "2022", abstract = "In this paper, the geometries and potentials in the central regions of molecular surfaces of 1,4-dihalo-5,8-dinitronaphthalene and 2,3-dihalo-5,8-dinitronaphthalene were analyzed. Optimal geometries and maps of electrostatic potential (MEP) were calculated using PBEPBE/6-311G** level of theory. The WFA-SAS program was used to obtain MEP for the mentioned molecules. Bond dissociation energies for optimized geometries were calculated using SAPT program. Results showed that the potentials above the central regions of molecular sufaces in the 2,3-dihalo-5,8-dinitronaphthalene molecules are higher than in the case of 1,4-dihalo 5,8-dinitronaphthalene analogues. The most significant difference was detected in the case of molecules with chlorine as a substituent (up to 3 kcal/mol). However, the dissociation energies of C–N bonds are higher for all 2,3-substituted dinitronaphthalenes compared to 1,4-substituted analogues. There is a decrease in BDE values in both cases, but it is more significant for the 1,4-substituted dinitronaphthalenes, where the BDE value for 1,4-difluoro-5,8-dinitronaphthalene is more than 7 kcal/mol higher compared to the BDE for iodine analogue.", publisher = "Belgrade : Serbian Chemical Society", journal = "8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia", title = "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules", pages = "136-136", url = "https://hdl.handle.net/21.15107/rcub_cer_6700" }
Đunović, A. B., Veljković, I. S.,& Veljković, D.. (2022). Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia Belgrade : Serbian Chemical Society., 136-136. https://hdl.handle.net/21.15107/rcub_cer_6700
Đunović AB, Veljković IS, Veljković D. Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules. in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia. 2022;:136-136. https://hdl.handle.net/21.15107/rcub_cer_6700 .
Đunović, Aleksandra B., Veljković, Ivana S., Veljković, Dušan, "Influence of the presence of halogen substituents on high-energy properties of nitroaromatic molecules" in 8th Conference of Young Chemists of Serbia, Book of Abstracts, 29 October 2022, Belgrade, Serbia (2022):136-136, https://hdl.handle.net/21.15107/rcub_cer_6700 .