dc.creator | Rakić, Aleksandra | |
dc.creator | Đorđević, Ivana | |
dc.creator | Popadić, Marko | |
dc.creator | Sarvan, Mirjana | |
dc.creator | Petković-Benazzouz, Mirjana | |
dc.creator | Janjić, Goran | |
dc.date.accessioned | 2020-12-17T09:43:16Z | |
dc.date.available | 2020-12-17T09:43:16Z | |
dc.date.issued | 2020 | |
dc.identifier.uri | https://qcrom2020.cs-campus.fr/event/ | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4033 | |
dc.description.abstract | The study includes the crystallographic analysis of interactions of S and Se from Cys, Met, Sec and Mse side chains, based on crystal structures from the Cambridge Structural Database (CSD), and quantum-chemical insight in the strength of their individual interactions. CSD statistical analyses have shown a similar tendency of sulfur and selenium atoms towards the specified types of interactions. The most numerous are C−H···Se (for Se fragments) and C−H···S (for S fragments) interactions (~80%), while the second group in numerosity are structures with Se···Se and S···S interactions (~5%). The results of quantum-chemical calculations have revealed that C−H···S and C−H···Se interactions (about −0.8 kcal/mol) are weaker than the most stable parallel Se/Se interaction (about −3.3 kcal/mol) and electrostatic Se/Se interaction of σ/π type (around −2.6 kcal/mol). The numerosity of C−H···S and C−H···Se interactions was explained by an abundance of CH groups compared to the numbers of Se and S atoms in the analyzed crystal structures. The substituents bonded to Se or S atom sterically reduce the possibilities of Se and S atoms to interact with species from the environment. The numerosity of crystal structures explains the lower values of O−H···Se (around −4.4 kcal/mol) and N−H…Se interactions (around −2.2 kcal/mol). | en |
dc.language.iso | en | sr |
dc.publisher | Commission on Quantum Crystallography of IUCr | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020 | sr |
dc.subject | Substitution of S by Se | sr |
dc.subject | Supramolecular structure | sr |
dc.subject | Cambridge Structural Database (CSD) | sr |
dc.title | Substitution of S by Se. Supramolecular Insight. | en |
dc.type | conferenceObject | sr |
dc.rights.license | BY | sr |
dcterms.abstract | Ђорђевић, Ивана; Попадић, Марко; Сарван, Мирјана; Јањић, Горан; Ракић, Aлександра; Петковић-Беназзоуз, Мирјана; | |
dc.citation.spage | 30 | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_cer_4033 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/18524/qcrom2020_p30.pdf | |
dc.type.version | publishedVersion | sr |