Relationship between geometry and energy of interactions in S8 dimers
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Elemental sulfur exists in several allotropes, including α-S8, β-S8, and γ-S8, wherein the arrangement of cyclic S8 molecules varies according to the specific allotrope. Intermolecular interactions among S8 molecules have been detected within crystal structures extracted from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). Within these structures, S8 molecules assume a parallel-displaced alignment. Quantum chemical calculations confirm that the parallel-displaced orientation represents the most stable geometry for two S8 molecules. The interaction energy for the most stable geometry is calculated to be ∆ECCSD(T)/CBS= -8.70 kcal/mol. According to the energy decomposition analysis performed using the SAPT 2+(3) method, the dominant attractive force between two S8 molecules arises from dispersion interactions with the significant contribution of electrostatics.
Keywords:
S8 molecule / sulfur-sulfur interactions / Cambridge Structural Database (CSD) / Quantum chemical calculations / SAPT methodSource:
9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia, 2023, 115-115Publisher:
- Belgrade : Serbian Chemical Society
- Belgrade : Serbian Young Chemists’ Club
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-MESTD-inst-2020-200026)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200168 (University of Belgrade, Faculty of Chemistry) (RS-MESTD-inst-2020-200168)
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IHTMTY - CONF AU - Kretić, Danijela S. AU - Medaković, Vesna AU - Veljković, Ivana S. PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6827 AB - Elemental sulfur exists in several allotropes, including α-S8, β-S8, and γ-S8, wherein the arrangement of cyclic S8 molecules varies according to the specific allotrope. Intermolecular interactions among S8 molecules have been detected within crystal structures extracted from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). Within these structures, S8 molecules assume a parallel-displaced alignment. Quantum chemical calculations confirm that the parallel-displaced orientation represents the most stable geometry for two S8 molecules. The interaction energy for the most stable geometry is calculated to be ∆ECCSD(T)/CBS= -8.70 kcal/mol. According to the energy decomposition analysis performed using the SAPT 2+(3) method, the dominant attractive force between two S8 molecules arises from dispersion interactions with the significant contribution of electrostatics. PB - Belgrade : Serbian Chemical Society PB - Belgrade : Serbian Young Chemists’ Club C3 - 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia T1 - Relationship between geometry and energy of interactions in S8 dimers SP - 115 EP - 115 UR - https://hdl.handle.net/21.15107/rcub_cer_6827 ER -
@conference{ author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Ivana S.", year = "2023", abstract = "Elemental sulfur exists in several allotropes, including α-S8, β-S8, and γ-S8, wherein the arrangement of cyclic S8 molecules varies according to the specific allotrope. Intermolecular interactions among S8 molecules have been detected within crystal structures extracted from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD). Within these structures, S8 molecules assume a parallel-displaced alignment. Quantum chemical calculations confirm that the parallel-displaced orientation represents the most stable geometry for two S8 molecules. The interaction energy for the most stable geometry is calculated to be ∆ECCSD(T)/CBS= -8.70 kcal/mol. According to the energy decomposition analysis performed using the SAPT 2+(3) method, the dominant attractive force between two S8 molecules arises from dispersion interactions with the significant contribution of electrostatics.", publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists’ Club", journal = "9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia", title = "Relationship between geometry and energy of interactions in S8 dimers", pages = "115-115", url = "https://hdl.handle.net/21.15107/rcub_cer_6827" }
Kretić, D. S., Medaković, V.,& Veljković, I. S.. (2023). Relationship between geometry and energy of interactions in S8 dimers. in 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia Belgrade : Serbian Chemical Society., 115-115. https://hdl.handle.net/21.15107/rcub_cer_6827
Kretić DS, Medaković V, Veljković IS. Relationship between geometry and energy of interactions in S8 dimers. in 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia. 2023;:115-115. https://hdl.handle.net/21.15107/rcub_cer_6827 .
Kretić, Danijela S., Medaković, Vesna, Veljković, Ivana S., "Relationship between geometry and energy of interactions in S8 dimers" in 9th Conference of Young Chemists of Serbia, Book of abstracts, 4th November 2023, Novi Sad, Serbia (2023):115-115, https://hdl.handle.net/21.15107/rcub_cer_6827 .