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Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures
dc.creator | Kretić, Danijela S. | |
dc.creator | Medaković, Vesna | |
dc.creator | Veljković, Ivana S. | |
dc.date.accessioned | 2023-11-10T16:33:59Z | |
dc.date.available | 2023-11-10T16:33:59Z | |
dc.date.issued | 2023 | |
dc.identifier.issn | 2210-271X | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/6839 | |
dc.description.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. | sr |
dc.language.iso | en | sr |
dc.publisher | Elsevier | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS// | sr |
dc.rights | restrictedAccess | sr |
dc.source | Computational and Theoretical Chemistry | sr |
dc.subject | Sulfur-Sulfur Interactions | sr |
dc.subject | Crystal Structure Analysis | sr |
dc.subject | σ-hole | sr |
dc.subject | Molecular Electrostatic Potential | sr |
dc.subject | Density Functional Theory | sr |
dc.title | Interplay between energy and geometry of parallel-displaced interactions in S8 dimer structures | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dc.citation.volume | 1230 | |
dc.citation.spage | 114381 | |
dc.citation.rank | M23~ | |
dc.identifier.doi | 10.1016/j.comptc.2023.114381 | |
dc.identifier.scopus | 2-s2.0-85175317421 | |
dc.type.version | publishedVersion | sr |