Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures
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2023
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In this work we conducted a comprehensive study analyzing all crystal structures from the Cambridge Structural Database involving contacts between S8 molecules. Then, we combined those data with high-level quantum chemical calculations. The results revealed that the preferred orientation in the crystal structures is parallel-displaced. Quantum chemical calculations supported this finding, demonstrating that the most stable interaction in the S8 dimer occurs when two molecules adopt a parallel-displaced geometry resembling the one observed in the crystal structures. The interaction in the S8 dimer is very strong, with an energy of −8.70 kcal/mol, calculated at a highly accurate CCSD(T)/CBS level. In this stacking-like geometry, multiple S…S interactions can form, and the NCI analysis indicated an overlap of large surfaces of interacting molecules, significantly contributing to the system's stability. The SAPT2+(3) energy decomposition analysis showed that the predominant attractive forc...e between two S8 molecules is dispersion, although the electrostatic component is also significant.
Ključne reči:
Sulfur-Sulfur Interactions / Crystal Structure Analysis / σ-hole / Molecular Electrostatic Potential / Density Functional TheoryIzvor:
Computational and Theoretical Chemistry, 2023, 1230, 114381-Izdavač:
- Elsevier
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200168 (Univerzitet u Beogradu, Hemijski fakultet) (RS-MESTD-inst-2020-200168)
Institucija/grupa
IHTMTY - JOUR AU - Kretić, Danijela S. AU - Medaković, Vesna AU - Veljković, Ivana S. PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/6839 AB - In this work we conducted a comprehensive study analyzing all crystal structures from the Cambridge Structural Database involving contacts between S8 molecules. Then, we combined those data with high-level quantum chemical calculations. The results revealed that the preferred orientation in the crystal structures is parallel-displaced. Quantum chemical calculations supported this finding, demonstrating that the most stable interaction in the S8 dimer occurs when two molecules adopt a parallel-displaced geometry resembling the one observed in the crystal structures. The interaction in the S8 dimer is very strong, with an energy of −8.70 kcal/mol, calculated at a highly accurate CCSD(T)/CBS level. In this stacking-like geometry, multiple S…S interactions can form, and the NCI analysis indicated an overlap of large surfaces of interacting molecules, significantly contributing to the system's stability. The SAPT2+(3) energy decomposition analysis showed that the predominant attractive force between two S8 molecules is dispersion, although the electrostatic component is also significant. PB - Elsevier T2 - Computational and Theoretical Chemistry T1 - Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures VL - 1230 SP - 114381 DO - 10.1016/j.comptc.2023.114381 ER -
@article{ author = "Kretić, Danijela S. and Medaković, Vesna and Veljković, Ivana S.", year = "2023", abstract = "In this work we conducted a comprehensive study analyzing all crystal structures from the Cambridge Structural Database involving contacts between S8 molecules. Then, we combined those data with high-level quantum chemical calculations. The results revealed that the preferred orientation in the crystal structures is parallel-displaced. Quantum chemical calculations supported this finding, demonstrating that the most stable interaction in the S8 dimer occurs when two molecules adopt a parallel-displaced geometry resembling the one observed in the crystal structures. The interaction in the S8 dimer is very strong, with an energy of −8.70 kcal/mol, calculated at a highly accurate CCSD(T)/CBS level. In this stacking-like geometry, multiple S…S interactions can form, and the NCI analysis indicated an overlap of large surfaces of interacting molecules, significantly contributing to the system's stability. The SAPT2+(3) energy decomposition analysis showed that the predominant attractive force between two S8 molecules is dispersion, although the electrostatic component is also significant.", publisher = "Elsevier", journal = "Computational and Theoretical Chemistry", title = "Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures", volume = "1230", pages = "114381", doi = "10.1016/j.comptc.2023.114381" }
Kretić, D. S., Medaković, V.,& Veljković, I. S.. (2023). Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures. in Computational and Theoretical Chemistry Elsevier., 1230, 114381. https://doi.org/10.1016/j.comptc.2023.114381
Kretić DS, Medaković V, Veljković IS. Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures. in Computational and Theoretical Chemistry. 2023;1230:114381. doi:10.1016/j.comptc.2023.114381 .
Kretić, Danijela S., Medaković, Vesna, Veljković, Ivana S., "Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures" in Computational and Theoretical Chemistry, 1230 (2023):114381, https://doi.org/10.1016/j.comptc.2023.114381 . .