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Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules
dc.creator | Veljković, Ivana S. | |
dc.creator | Kretić, Danijela S. | |
dc.creator | Veljković, Dušan | |
dc.date.accessioned | 2021-11-01T07:17:28Z | |
dc.date.available | 2021-11-01T07:17:28Z | |
dc.date.issued | 2021 | |
dc.identifier.issn | 1466-8033 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4825 | |
dc.description.abstract | Non-covalent selenium-selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se contacts in the crystal structures were analyzed, and the most frequent patterns were identified and used to design the model systems for quantum chemical calculations. The strongest calculated Se⋯Se interaction (ΔECCSD(T)/CBS = -2.31 kcal mol-1) was identified in the model system with a mutual parallel orientation of interacting molecules. In the crystal structures, this orientation of molecules is predominant. In the geometry with the σ-hole bonding, the interaction is somewhat weaker (ΔECCSD(T)/CBS = -2.13 kcal mol-1). NCI analysis showed that Se⋯Se interaction in the most stable geometries is further enhanced by hydrogen bonding of Se-H⋯Se or C-H⋯Se type. The results of energy decomposition analysis (SAPT) calculations revealed that the nature of the Se⋯Se interaction is predominantly dispersive with a strong electrostatic contribution. The results of the energy decomposition analysis also suggest that the electrostatic component has a crucial role in defining the geometry of selenium-selenium interactions due to their directional nature. | sr |
dc.language.iso | en | sr |
dc.publisher | Royal Society of Chemistry | 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 | CrystEngComm | sr |
dc.subject | crystal structures | sr |
dc.subject | organoselenium molecules | sr |
dc.title | Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dc.citation.volume | 23 | |
dc.citation.issue | 18 | |
dc.citation.spage | 3383 | |
dc.citation.epage | 3390 | |
dc.citation.rank | M21~ | |
dc.identifier.doi | 10.1039/d1ce00129a | |
dc.identifier.scopus | 2-s2.0-85105548850 | |
dc.identifier.wos | 000641721300001 | |
dc.type.version | publishedVersion | sr |