What is the preferred geometry of sulfur-disulfide 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 betwee...
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| Veröffentlicht in: | CrystEngComm 2020-11, Vol.22 (43), p.7262-7271 |
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| creator | Veljkovi, Ivana S Veljkovi, Dušan Sari, Gordana G Stankovi, Ivana M Zari, Sne ana D |
| description | 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 (
E
CCSD(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 (
E
CCSD(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.
Combined crystallographic and quantum chemical studies showed that in most cases, in crystal structures, interactions between sulphur atoms and disulphide bonds are bifurcated. |
| doi_str_mv | 10.1039/d0ce00211a |
| format | Article |
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E
CCSD(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 (
E
CCSD(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.
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E
CCSD(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 (
E
CCSD(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.
Combined crystallographic and quantum chemical studies showed that in most cases, in crystal structures, interactions between sulphur atoms and disulphide bonds are bifurcated.</description><subject>Bifurcations</subject><subject>Chemical bonds</subject><subject>Crystal structure</subject><subject>Electrostatics</subject><subject>Hydrogen bonds</subject><subject>Mathematical analysis</subject><subject>Quantum chemistry</subject><subject>Statistical analysis</subject><subject>Strong interactions (field theory)</subject><subject>Sulfur</subject><issn>1466-8033</issn><issn>1466-8033</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpNkM9LwzAYhoMoOKcX70LAm1D90qRtetJR5w8YeFE8hjT54jq2tSbpYf-9nRX19L6Hh-_jfQg5Z3DNgJc3FgwCpIzpAzJhIs8TCZwf_uvH5CSEFQATjMGE3L0vdaRNoHGJtPPo0Hu09APbDUa_o62joV-73ie22ZfGIm22Eb02sWm34faUHDm9Dnj2k1Py9jB_rZ6SxcvjczVbJIZnIiY2y4U0hXFYagSnuZU1yMLJkueaM2DGoMtFWeTGuDqtjYU642kGZSG4dY5PyeV4t_PtZ48hqlXb--3wUqUik4WQLEsH6mqkjG9DGOaozjcb7XeKgdobUvdQzb8NzQb4YoR9ML_cn0H-BdcwYo4</recordid><startdate>20201121</startdate><enddate>20201121</enddate><creator>Veljkovi, Ivana S</creator><creator>Veljkovi, Dušan</creator><creator>Sari, Gordana G</creator><creator>Stankovi, Ivana M</creator><creator>Zari, Sne ana D</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-6067-2349</orcidid><orcidid>https://orcid.org/0000-0003-0584-4053</orcidid><orcidid>https://orcid.org/0000-0002-1382-8785</orcidid></search><sort><creationdate>20201121</creationdate><title>What is the preferred geometry of sulfur-disulfide interactions?</title><author>Veljkovi, Ivana S ; Veljkovi, Dušan ; Sari, Gordana G ; Stankovi, Ivana M ; Zari, Sne ana D</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c354t-d5648c7cfe9ae0fa3d8b087f8936a3101ccef64976ccfb2bcd0b532509743dff3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Bifurcations</topic><topic>Chemical bonds</topic><topic>Crystal structure</topic><topic>Electrostatics</topic><topic>Hydrogen bonds</topic><topic>Mathematical analysis</topic><topic>Quantum chemistry</topic><topic>Statistical analysis</topic><topic>Strong interactions (field theory)</topic><topic>Sulfur</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Veljkovi, Ivana S</creatorcontrib><creatorcontrib>Veljkovi, Dušan</creatorcontrib><creatorcontrib>Sari, Gordana G</creatorcontrib><creatorcontrib>Stankovi, Ivana M</creatorcontrib><creatorcontrib>Zari, Sne ana D</creatorcontrib><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>CrystEngComm</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Veljkovi, Ivana S</au><au>Veljkovi, Dušan</au><au>Sari, Gordana G</au><au>Stankovi, Ivana M</au><au>Zari, Sne ana D</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>What is the preferred geometry of sulfur-disulfide interactions?</atitle><jtitle>CrystEngComm</jtitle><date>2020-11-21</date><risdate>2020</risdate><volume>22</volume><issue>43</issue><spage>7262</spage><epage>7271</epage><pages>7262-7271</pages><issn>1466-8033</issn><eissn>1466-8033</eissn><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 (
E
CCSD(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 (
E
CCSD(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.
Combined crystallographic and quantum chemical studies showed that in most cases, in crystal structures, interactions between sulphur atoms and disulphide bonds are bifurcated.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d0ce00211a</doi><tpages>1</tpages><orcidid>https://orcid.org/0000-0002-6067-2349</orcidid><orcidid>https://orcid.org/0000-0003-0584-4053</orcidid><orcidid>https://orcid.org/0000-0002-1382-8785</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1466-8033 |
| ispartof | CrystEngComm, 2020-11, Vol.22 (43), p.7262-7271 |
| issn | 1466-8033 1466-8033 |
| language | eng |
| recordid | cdi_rsc_primary_d0ce00211a |
| source | Royal Society Of Chemistry Journals; Alma/SFX Local Collection |
| subjects | Bifurcations Chemical bonds Crystal structure Electrostatics Hydrogen bonds Mathematical analysis Quantum chemistry Statistical analysis Strong interactions (field theory) Sulfur |
| title | What is the preferred geometry of sulfur-disulfide interactions? |
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