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dc.creatorKretić, Danijela S.
dc.creatorMedaković, Vesna
dc.creatorVeljković, Ivana S.
dc.date.accessioned2023-11-10T16:33:59Z
dc.date.available2023-11-10T16:33:59Z
dc.date.issued2023
dc.identifier.issn2210-271X
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/6839
dc.description.abstractIn 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.isoensr
dc.publisherElseviersr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//sr
dc.rightsrestrictedAccesssr
dc.sourceComputational and Theoretical Chemistrysr
dc.subjectSulfur-Sulfur Interactionssr
dc.subjectCrystal Structure Analysissr
dc.subjectσ-holesr
dc.subjectMolecular Electrostatic Potentialsr
dc.subjectDensity Functional Theorysr
dc.titleInterplay between energy and geometry of parallel-displaced interactions in S8 dimer structuressr
dc.typearticlesr
dc.rights.licenseARRsr
dc.citation.volume1230
dc.citation.spage114381
dc.citation.rankM23~
dc.identifier.doi10.1016/j.comptc.2023.114381
dc.identifier.scopus2-s2.0-85175317421
dc.type.versionpublishedVersionsr


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