Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3- R

The absorption of multiple atoms and molecules, including Kr, Xe, CH 4 , CO 2 , C 2 H 2 , H 2 O, and SF 6 , within CC3 -R , a Porous Organic Cage (POC), was calculated and analyzed. The CC3 -R molecule has one central cavity and four window sites. Most adsorbents were modeled with either one unit in...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Physical chemistry chemical physics : PCCP 2021-09, Vol.23 (35), p.19255-19268
Hauptverfasser: McKee, Nida A., McKee, Michael L.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 19268
container_issue 35
container_start_page 19255
container_title Physical chemistry chemical physics : PCCP
container_volume 23
creator McKee, Nida A.
McKee, Michael L.
description The absorption of multiple atoms and molecules, including Kr, Xe, CH 4 , CO 2 , C 2 H 2 , H 2 O, and SF 6 , within CC3 -R , a Porous Organic Cage (POC), was calculated and analyzed. The CC3 -R molecule has one central cavity and four window sites. Most adsorbents were modeled with either one unit in the central cavity, four units in the window sites, or with five units in both sites. For Xe, the most favorable site was the central one. The CO 2 molecule binds about 3 kcal mol −1 in free energy more strongly than CH 4 in the central cavity of CC3 -R at 300 K which may be enough to allow useful discrimination. Four C 2 H 2 units and four CO 2 units are calculated to bind similarly inside CC3 -R (Δ H (298 K) = −8.6 and −7.7 kcal mol −1 per unit, respectively). Since H 2 O is smaller, more waters can easily fit inside. For twelve water molecules, the binding enthalpy per water is Δ H (298 K) = −16.4 kcal mol −1 . For comparison, the binding enthalpy of (H 2 O) 12 at the same level of theory (B3LYP/6-31G(d,p)-D3BJ//M06-2X/6-31G(d)) is predicted to be −12.3 kcal mol −1 per water. Finally, the dimerization of CC3- R and the association of CC3- R with CC3- S was studied as well as 3 to 9 iodine atoms enclosed in CC3- R .
doi_str_mv 10.1039/d1cp01934a
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2572932914</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2572932914</sourcerecordid><originalsourceid>FETCH-LOGICAL-c222t-eb836949340a80796e13f01ce4786f3d8e82296f56a12bc678b27f6dff68cf323</originalsourceid><addsrcrecordid>eNpdkMtKAzEUhoMoWKsbnyDgRoTRXKa5LMtYL1BQRNchzSR1aiYZkxnBt3faigs358bH4eMH4Byja4yovKmx6RCWtNQHYIJLRguJRHn4N3N2DE5y3iCE8AzTCVCLL-0H3TcxwOhgp81HE9Ywj8VbqEMN28H3Tbdd-tjm_Sl6awZvM2wC7N8t7GKKQ4YxrXVoDDR6bWFV0QK-nIIjp322Z799Ct7uFq_VQ7F8un-s5svCEEL6wq4EZbIcxZEWiEtmMXUIG1tywRythRWESOZmTGOyMoyLFeGO1c4xYRwldAou93-7FD8Hm3vVNtlY73Wwo5oiM04kJRKXI3rxD93EIYXRbkdxyQVHI3W1p0yKOSfrVJeaVqdvhZHaZq1ucfW8y3pOfwDicm-1</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2572797870</pqid></control><display><type>article</type><title>Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3- R</title><source>Royal Society Of Chemistry Journals</source><source>Alma/SFX Local Collection</source><creator>McKee, Nida A. ; McKee, Michael L.</creator><creatorcontrib>McKee, Nida A. ; McKee, Michael L.</creatorcontrib><description>The absorption of multiple atoms and molecules, including Kr, Xe, CH 4 , CO 2 , C 2 H 2 , H 2 O, and SF 6 , within CC3 -R , a Porous Organic Cage (POC), was calculated and analyzed. The CC3 -R molecule has one central cavity and four window sites. Most adsorbents were modeled with either one unit in the central cavity, four units in the window sites, or with five units in both sites. For Xe, the most favorable site was the central one. The CO 2 molecule binds about 3 kcal mol −1 in free energy more strongly than CH 4 in the central cavity of CC3 -R at 300 K which may be enough to allow useful discrimination. Four C 2 H 2 units and four CO 2 units are calculated to bind similarly inside CC3 -R (Δ H (298 K) = −8.6 and −7.7 kcal mol −1 per unit, respectively). Since H 2 O is smaller, more waters can easily fit inside. For twelve water molecules, the binding enthalpy per water is Δ H (298 K) = −16.4 kcal mol −1 . For comparison, the binding enthalpy of (H 2 O) 12 at the same level of theory (B3LYP/6-31G(d,p)-D3BJ//M06-2X/6-31G(d)) is predicted to be −12.3 kcal mol −1 per water. Finally, the dimerization of CC3- R and the association of CC3- R with CC3- S was studied as well as 3 to 9 iodine atoms enclosed in CC3- R .</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d1cp01934a</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Binding ; Cages ; Carbon dioxide ; Cartesian coordinates ; Dimerization ; Enthalpy ; Free energy ; Iodine ; Methane ; Water chemistry</subject><ispartof>Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19255-19268</ispartof><rights>Copyright Royal Society of Chemistry 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c222t-eb836949340a80796e13f01ce4786f3d8e82296f56a12bc678b27f6dff68cf323</citedby><cites>FETCH-LOGICAL-c222t-eb836949340a80796e13f01ce4786f3d8e82296f56a12bc678b27f6dff68cf323</cites><orcidid>0000-0002-3055-7470</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27924,27925</link.rule.ids></links><search><creatorcontrib>McKee, Nida A.</creatorcontrib><creatorcontrib>McKee, Michael L.</creatorcontrib><title>Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3- R</title><title>Physical chemistry chemical physics : PCCP</title><description>The absorption of multiple atoms and molecules, including Kr, Xe, CH 4 , CO 2 , C 2 H 2 , H 2 O, and SF 6 , within CC3 -R , a Porous Organic Cage (POC), was calculated and analyzed. The CC3 -R molecule has one central cavity and four window sites. Most adsorbents were modeled with either one unit in the central cavity, four units in the window sites, or with five units in both sites. For Xe, the most favorable site was the central one. The CO 2 molecule binds about 3 kcal mol −1 in free energy more strongly than CH 4 in the central cavity of CC3 -R at 300 K which may be enough to allow useful discrimination. Four C 2 H 2 units and four CO 2 units are calculated to bind similarly inside CC3 -R (Δ H (298 K) = −8.6 and −7.7 kcal mol −1 per unit, respectively). Since H 2 O is smaller, more waters can easily fit inside. For twelve water molecules, the binding enthalpy per water is Δ H (298 K) = −16.4 kcal mol −1 . For comparison, the binding enthalpy of (H 2 O) 12 at the same level of theory (B3LYP/6-31G(d,p)-D3BJ//M06-2X/6-31G(d)) is predicted to be −12.3 kcal mol −1 per water. Finally, the dimerization of CC3- R and the association of CC3- R with CC3- S was studied as well as 3 to 9 iodine atoms enclosed in CC3- R .</description><subject>Binding</subject><subject>Cages</subject><subject>Carbon dioxide</subject><subject>Cartesian coordinates</subject><subject>Dimerization</subject><subject>Enthalpy</subject><subject>Free energy</subject><subject>Iodine</subject><subject>Methane</subject><subject>Water chemistry</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNpdkMtKAzEUhoMoWKsbnyDgRoTRXKa5LMtYL1BQRNchzSR1aiYZkxnBt3faigs358bH4eMH4Byja4yovKmx6RCWtNQHYIJLRguJRHn4N3N2DE5y3iCE8AzTCVCLL-0H3TcxwOhgp81HE9Ywj8VbqEMN28H3Tbdd-tjm_Sl6awZvM2wC7N8t7GKKQ4YxrXVoDDR6bWFV0QK-nIIjp322Z799Ct7uFq_VQ7F8un-s5svCEEL6wq4EZbIcxZEWiEtmMXUIG1tywRythRWESOZmTGOyMoyLFeGO1c4xYRwldAou93-7FD8Hm3vVNtlY73Wwo5oiM04kJRKXI3rxD93EIYXRbkdxyQVHI3W1p0yKOSfrVJeaVqdvhZHaZq1ucfW8y3pOfwDicm-1</recordid><startdate>20210915</startdate><enddate>20210915</enddate><creator>McKee, Nida A.</creator><creator>McKee, Michael L.</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-3055-7470</orcidid></search><sort><creationdate>20210915</creationdate><title>Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3- R</title><author>McKee, Nida A. ; McKee, Michael L.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c222t-eb836949340a80796e13f01ce4786f3d8e82296f56a12bc678b27f6dff68cf323</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Binding</topic><topic>Cages</topic><topic>Carbon dioxide</topic><topic>Cartesian coordinates</topic><topic>Dimerization</topic><topic>Enthalpy</topic><topic>Free energy</topic><topic>Iodine</topic><topic>Methane</topic><topic>Water chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>McKee, Nida A.</creatorcontrib><creatorcontrib>McKee, Michael L.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>McKee, Nida A.</au><au>McKee, Michael L.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3- R</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2021-09-15</date><risdate>2021</risdate><volume>23</volume><issue>35</issue><spage>19255</spage><epage>19268</epage><pages>19255-19268</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>The absorption of multiple atoms and molecules, including Kr, Xe, CH 4 , CO 2 , C 2 H 2 , H 2 O, and SF 6 , within CC3 -R , a Porous Organic Cage (POC), was calculated and analyzed. The CC3 -R molecule has one central cavity and four window sites. Most adsorbents were modeled with either one unit in the central cavity, four units in the window sites, or with five units in both sites. For Xe, the most favorable site was the central one. The CO 2 molecule binds about 3 kcal mol −1 in free energy more strongly than CH 4 in the central cavity of CC3 -R at 300 K which may be enough to allow useful discrimination. Four C 2 H 2 units and four CO 2 units are calculated to bind similarly inside CC3 -R (Δ H (298 K) = −8.6 and −7.7 kcal mol −1 per unit, respectively). Since H 2 O is smaller, more waters can easily fit inside. For twelve water molecules, the binding enthalpy per water is Δ H (298 K) = −16.4 kcal mol −1 . For comparison, the binding enthalpy of (H 2 O) 12 at the same level of theory (B3LYP/6-31G(d,p)-D3BJ//M06-2X/6-31G(d)) is predicted to be −12.3 kcal mol −1 per water. Finally, the dimerization of CC3- R and the association of CC3- R with CC3- S was studied as well as 3 to 9 iodine atoms enclosed in CC3- R .</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d1cp01934a</doi><tpages>14</tpages><orcidid>https://orcid.org/0000-0002-3055-7470</orcidid></addata></record>
fulltext fulltext
identifier ISSN: 1463-9076
ispartof Physical chemistry chemical physics : PCCP, 2021-09, Vol.23 (35), p.19255-19268
issn 1463-9076
1463-9084
language eng
recordid cdi_proquest_miscellaneous_2572932914
source Royal Society Of Chemistry Journals; Alma/SFX Local Collection
subjects Binding
Cages
Carbon dioxide
Cartesian coordinates
Dimerization
Enthalpy
Free energy
Iodine
Methane
Water chemistry
title Evaluation of packing single and multiple atoms and molecules in the porous organic cage CC3- R
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-24T22%3A23%3A28IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Evaluation%20of%20packing%20single%20and%20multiple%20atoms%20and%20molecules%20in%20the%20porous%20organic%20cage%20CC3-%20R&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=McKee,%20Nida%20A.&rft.date=2021-09-15&rft.volume=23&rft.issue=35&rft.spage=19255&rft.epage=19268&rft.pages=19255-19268&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/d1cp01934a&rft_dat=%3Cproquest_cross%3E2572932914%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2572797870&rft_id=info:pmid/&rfr_iscdi=true