A combined crystallography and DFT study on ring-shaped Cucurbit[ n ]urils: structures, surface character, and host-guest recognition
A combined crystallography and DFT study of cucurbit[ ]urils ( = 5-8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect of the hindered lone pair electrons in cucurbit[ ]urils were qualitatively...
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| Veröffentlicht in: | RSC advances 2022-03, Vol.12 (16), p.10014-10019 |
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| container_title | RSC advances |
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| creator | Zhu, Guoxun You, Ao Song, Huacan Li, Zhengquan |
| description | A combined crystallography and DFT study of cucurbit[
]urils (
= 5-8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect of the hindered lone pair electrons in cucurbit[
]urils were qualitatively measured by bond order analysis, lone pair electron (LP) visualization and electrostatic potential (ESP) study. Together with energy decomposition analysis of some selected host-guest systems, we quantitatively verified the effect of size/cavity and noncovalent interaction in host-guest recognition. This solid study revealed that lone pairs electrons affect not only on host-guest identification mode but also on geometry stability, which pave the avenue for further sophisticated applications. |
| doi_str_mv | 10.1039/d2ra00797e |
| format | Article |
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]urils (
= 5-8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect of the hindered lone pair electrons in cucurbit[
]urils were qualitatively measured by bond order analysis, lone pair electron (LP) visualization and electrostatic potential (ESP) study. Together with energy decomposition analysis of some selected host-guest systems, we quantitatively verified the effect of size/cavity and noncovalent interaction in host-guest recognition. This solid study revealed that lone pairs electrons affect not only on host-guest identification mode but also on geometry stability, which pave the avenue for further sophisticated applications.</description><identifier>ISSN: 2046-2069</identifier><identifier>EISSN: 2046-2069</identifier><identifier>DOI: 10.1039/d2ra00797e</identifier><identifier>PMID: 35424911</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Character recognition ; Chemistry ; Crystallography ; Density functional theory ; Electrons ; Optimization ; Steric hindrance ; Supramolecular compounds</subject><ispartof>RSC advances, 2022-03, Vol.12 (16), p.10014-10019</ispartof><rights>This journal is © The Royal Society of Chemistry.</rights><rights>Copyright Royal Society of Chemistry 2022</rights><rights>This journal is © The Royal Society of Chemistry 2022 The Royal Society of Chemistry</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c406t-d42f245c31c6a3722aecfa53dd2803c2c89de749600676c38aaf97fdecb8d86c3</citedby><cites>FETCH-LOGICAL-c406t-d42f245c31c6a3722aecfa53dd2803c2c89de749600676c38aaf97fdecb8d86c3</cites><orcidid>0000-0003-4410-789X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8965660/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC8965660/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,27924,27925,53791,53793</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/35424911$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhu, Guoxun</creatorcontrib><creatorcontrib>You, Ao</creatorcontrib><creatorcontrib>Song, Huacan</creatorcontrib><creatorcontrib>Li, Zhengquan</creatorcontrib><title>A combined crystallography and DFT study on ring-shaped Cucurbit[ n ]urils: structures, surface character, and host-guest recognition</title><title>RSC advances</title><addtitle>RSC Adv</addtitle><description>A combined crystallography and DFT study of cucurbit[
]urils (
= 5-8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect of the hindered lone pair electrons in cucurbit[
]urils were qualitatively measured by bond order analysis, lone pair electron (LP) visualization and electrostatic potential (ESP) study. Together with energy decomposition analysis of some selected host-guest systems, we quantitatively verified the effect of size/cavity and noncovalent interaction in host-guest recognition. This solid study revealed that lone pairs electrons affect not only on host-guest identification mode but also on geometry stability, which pave the avenue for further sophisticated applications.</description><subject>Character recognition</subject><subject>Chemistry</subject><subject>Crystallography</subject><subject>Density functional theory</subject><subject>Electrons</subject><subject>Optimization</subject><subject>Steric hindrance</subject><subject>Supramolecular compounds</subject><issn>2046-2069</issn><issn>2046-2069</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><recordid>eNpdkcFq3DAQhkVpaUKaSx-gCHopJU5lWZbtHgrLJmkKgUJITiEY7Ui2FbzSZiQV9gH63tUmaUirw2gYffzMr5-Q9yU7LlnVfdEcFWNN15hXZJ8zIQvOZPf6Rb9HDkO4Y_nIuuSyfEv2qlpw0ZXlPvm9oODXK-uMpoDbENU8-xHVZtpS5TQ9ObuiISa9pd5RtG4swqQ2GV4mSLiy8YY6epvQzuFrBjFBTGjCEQ0JBwWGwqRQQTR49KA3-RCLMZkQKRrwo7PReveOvBnUHMzh031Ars9Or5bnxcXP7z-Wi4sCBJOx0IIPXNRQlSBV1XCuDAyqrrTmLauAQ9tp04hOZquNhKpVauiaQRtYtbrNgwPy7VF3k1Zro8G4iGruN2jXCre9V7b_98XZqR_9r77tZC0lywKfngTQ3-9c9GsbwMyzcsan0PP8xbLNpc3ox__QO5_QZXuZElJKwaqd4OdHCtCHgGZ4XqZk_S7g_oRfLh4CPs3wh5frP6N_46z-ADIFo2Q</recordid><startdate>20220325</startdate><enddate>20220325</enddate><creator>Zhu, Guoxun</creator><creator>You, Ao</creator><creator>Song, Huacan</creator><creator>Li, Zhengquan</creator><general>Royal Society of Chemistry</general><general>The Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0003-4410-789X</orcidid></search><sort><creationdate>20220325</creationdate><title>A combined crystallography and DFT study on ring-shaped Cucurbit[ n ]urils: structures, surface character, and host-guest recognition</title><author>Zhu, Guoxun ; You, Ao ; Song, Huacan ; Li, Zhengquan</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c406t-d42f245c31c6a3722aecfa53dd2803c2c89de749600676c38aaf97fdecb8d86c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2022</creationdate><topic>Character recognition</topic><topic>Chemistry</topic><topic>Crystallography</topic><topic>Density functional theory</topic><topic>Electrons</topic><topic>Optimization</topic><topic>Steric hindrance</topic><topic>Supramolecular compounds</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Zhu, Guoxun</creatorcontrib><creatorcontrib>You, Ao</creatorcontrib><creatorcontrib>Song, Huacan</creatorcontrib><creatorcontrib>Li, Zhengquan</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>RSC advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhu, Guoxun</au><au>You, Ao</au><au>Song, Huacan</au><au>Li, Zhengquan</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A combined crystallography and DFT study on ring-shaped Cucurbit[ n ]urils: structures, surface character, and host-guest recognition</atitle><jtitle>RSC advances</jtitle><addtitle>RSC Adv</addtitle><date>2022-03-25</date><risdate>2022</risdate><volume>12</volume><issue>16</issue><spage>10014</spage><epage>10019</epage><pages>10014-10019</pages><issn>2046-2069</issn><eissn>2046-2069</eissn><abstract>A combined crystallography and DFT study of cucurbit[
]urils (
= 5-8, 10) was carried out, and PBE0 was certified to be the most rational density functional method for optimization task. Steric hindrance and electronic effect of the hindered lone pair electrons in cucurbit[
]urils were qualitatively measured by bond order analysis, lone pair electron (LP) visualization and electrostatic potential (ESP) study. Together with energy decomposition analysis of some selected host-guest systems, we quantitatively verified the effect of size/cavity and noncovalent interaction in host-guest recognition. This solid study revealed that lone pairs electrons affect not only on host-guest identification mode but also on geometry stability, which pave the avenue for further sophisticated applications.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>35424911</pmid><doi>10.1039/d2ra00797e</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0003-4410-789X</orcidid><oa>free_for_read</oa></addata></record> |
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| language | eng |
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| source | DOAJ Directory of Open Access Journals; PubMed Central Open Access; EZB-FREE-00999 freely available EZB journals; PubMed Central |
| subjects | Character recognition Chemistry Crystallography Density functional theory Electrons Optimization Steric hindrance Supramolecular compounds |
| title | A combined crystallography and DFT study on ring-shaped Cucurbit[ n ]urils: structures, surface character, and host-guest recognition |
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