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What is the preferred geometry of sulfur–disulfide interactions?
dc.creator | Veljković, Ivana S. | |
dc.creator | Veljković, Dušan | |
dc.creator | Sarić, Gordana G. | |
dc.creator | Stanković, Ivana M. | |
dc.creator | Zarić, Snežana D. | |
dc.date.accessioned | 2020-12-08T00:40:47Z | |
dc.date.available | 2021-03-09 | |
dc.date.issued | 2020 | |
dc.identifier.issn | 1466-8033 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/3990 | |
dc.description.abstract | Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions.Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the Cambridge Structural Database (CSD) reveals that in most cases, interactions between sulfur and disulfide bonds are bifurcated. Quantum chemical calculations are in agreement with those findings. A strong interaction energy was calculated for bifurcated interactions (ECCSD(T)/CBS = −2.83 kcal mol−1) considering the region along the disulfide bond. Non-bifurcated interactions are weaker except in cases where σ-hole interaction is possible or in cases where S⋯S interaction is accompanied by additional hydrogen bonds (ECCSD(T)/CBS = −3.26 kcal mol−1). SAPT decomposition analysis shows that dispersion is the main attractive force in the studied systems while electrostatics plays a crucial role in defining the geometry of interactions. | en |
dc.language.iso | en | sr |
dc.publisher | Royal Society of Chemistry | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS// | sr |
dc.relation | Qatar Foundation for Education, Science and Community Development | sr |
dc.rights | embargoedAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | CrystEngComm | sr |
dc.subject | Non-covalent interactions | sr |
dc.subject | disulfide | sr |
dc.subject | Cambridge Structural Database (CSD) | sr |
dc.subject | Sulfur compounds | sr |
dc.subject | CCSD(T) | sr |
dc.subject | Statistical analysis | sr |
dc.subject | Quantum chemical calculations | sr |
dc.title | What is the preferred geometry of sulfur–disulfide interactions? | en |
dc.type | article | sr |
dc.rights.license | BY-NC-ND | sr |
dcterms.abstract | Вељковић, Ивана С.; Сарић, Гордана Г.; Вељковић, Душан; Зарић, Снежана Д.; Станковић, Ивана М.; | |
dc.citation.volume | 22 | |
dc.citation.spage | 7262 | |
dc.citation.epage | 7271 | |
dc.citation.rank | M21~ | |
dc.description.other | This is the peer-reviewed version of the article: Veljković, I., Veljković, D., et al., CrystEngComm, 2020,22, 7262-7271, doi: [https://doi.org/10.1039/D0CE00211A] | |
dc.description.other | Published version: [https://cer.ihtm.bg.ac.rs/handle/123456789/3987] | |
dc.identifier.doi | 10.1039/D0CE00211A | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/18385/Acc_crysteng2020_1.pdf | |
dc.identifier.scopus | 2-s2.0-85096032646 | |
dc.identifier.wos | 000589506600010 | |
dc.type.version | acceptedVersion | sr |