Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone
Cyclic voltammetry with a platinum electrode of l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for l-adrenaline and adrenalinequinone is 0.803 V. The predicted standard electrode potentials of 0.57 V at B3LYP/6-31G(d) level and 0.67 V at...
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| Veröffentlicht in: | Bioorganic & medicinal chemistry letters 2005-11, Vol.15 (21), p.4671-4680 |
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| creator | Song, Yuanzhi Zhou, JianFeng Song, Yang Wei, Yongge Wang, Hong |
| description | Cyclic voltammetry with a platinum electrode of
l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. The predicted standard electrode potentials of 0.57
V at B3LYP/6-31G(d) level and 0.67
V at B3PW91/6-31G(d) level for
l-adrenaline and adrenalinequinone are in better agreement with experimental data. This method is a very useful to predict unknown standard potential of compounds.
DFT (B3LY/6-31G(d) and B3PW91/6-31G(d)) calculations are performed for
l-adrenaline and adrenalinequinone. The calculated IR spectrum of
l-adrenaline is used for the assignment of IR frequencies that are observed in the experimental IR spectrum. Cyclic voltammetry with a platinum electrode of
l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. Standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is calculated using the energies of solvation and the sum of electronic and thermal free energies of
l-adrenaline and adrenalinequinone. |
| doi_str_mv | 10.1016/j.bmcl.2005.07.084 |
| format | Article |
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l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. The predicted standard electrode potentials of 0.57
V at B3LYP/6-31G(d) level and 0.67
V at B3PW91/6-31G(d) level for
l-adrenaline and adrenalinequinone are in better agreement with experimental data. This method is a very useful to predict unknown standard potential of compounds.
DFT (B3LY/6-31G(d) and B3PW91/6-31G(d)) calculations are performed for
l-adrenaline and adrenalinequinone. The calculated IR spectrum of
l-adrenaline is used for the assignment of IR frequencies that are observed in the experimental IR spectrum. Cyclic voltammetry with a platinum electrode of
l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. Standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is calculated using the energies of solvation and the sum of electronic and thermal free energies of
l-adrenaline and adrenalinequinone.</description><identifier>ISSN: 0960-894X</identifier><identifier>EISSN: 1464-3405</identifier><identifier>DOI: 10.1016/j.bmcl.2005.07.084</identifier><identifier>PMID: 16165348</identifier><language>eng</language><publisher>Oxford: Elsevier Ltd</publisher><subject>Adrenalinequinone ; Chemistry ; Cyclic voltammetry ; DFT ; Electrochemistry ; Electrodes ; Epinephrine - analogs & derivatives ; Epinephrine - chemistry ; Exact sciences and technology ; General and physical chemistry ; IR spectrum ; Kinetics and mechanism of reactions ; l-Adrenaline ; Models, Molecular ; Quinones - chemistry ; Solvents ; Spectrophotometry, Infrared ; Standard electrode potential ; Thermodynamics</subject><ispartof>Bioorganic & medicinal chemistry letters, 2005-11, Vol.15 (21), p.4671-4680</ispartof><rights>2005 Elsevier Ltd</rights><rights>2006 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c454t-6299bea907fdd110a8f62c5e5f09e0e6f423ba38ddf600ec811c9f50d51466623</citedby><cites>FETCH-LOGICAL-c454t-6299bea907fdd110a8f62c5e5f09e0e6f423ba38ddf600ec811c9f50d51466623</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0960894X0500973X$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65534</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=17146734$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16165348$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Song, Yuanzhi</creatorcontrib><creatorcontrib>Zhou, JianFeng</creatorcontrib><creatorcontrib>Song, Yang</creatorcontrib><creatorcontrib>Wei, Yongge</creatorcontrib><creatorcontrib>Wang, Hong</creatorcontrib><title>Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone</title><title>Bioorganic & medicinal chemistry letters</title><addtitle>Bioorg Med Chem Lett</addtitle><description>Cyclic voltammetry with a platinum electrode of
l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. The predicted standard electrode potentials of 0.57
V at B3LYP/6-31G(d) level and 0.67
V at B3PW91/6-31G(d) level for
l-adrenaline and adrenalinequinone are in better agreement with experimental data. This method is a very useful to predict unknown standard potential of compounds.
DFT (B3LY/6-31G(d) and B3PW91/6-31G(d)) calculations are performed for
l-adrenaline and adrenalinequinone. The calculated IR spectrum of
l-adrenaline is used for the assignment of IR frequencies that are observed in the experimental IR spectrum. Cyclic voltammetry with a platinum electrode of
l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. Standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is calculated using the energies of solvation and the sum of electronic and thermal free energies of
l-adrenaline and adrenalinequinone.</description><subject>Adrenalinequinone</subject><subject>Chemistry</subject><subject>Cyclic voltammetry</subject><subject>DFT</subject><subject>Electrochemistry</subject><subject>Electrodes</subject><subject>Epinephrine - analogs & derivatives</subject><subject>Epinephrine - chemistry</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>IR spectrum</subject><subject>Kinetics and mechanism of reactions</subject><subject>l-Adrenaline</subject><subject>Models, Molecular</subject><subject>Quinones - chemistry</subject><subject>Solvents</subject><subject>Spectrophotometry, Infrared</subject><subject>Standard electrode potential</subject><subject>Thermodynamics</subject><issn>0960-894X</issn><issn>1464-3405</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kMFqGzEQhkVpaZy0L9BD0aW97Wa0K2l3oZeSNm0hkEsKvQlZGhGZteRI2oDz9JVrg289zQx8_8_wEfKBQcuAyetNu96aue0ARAtDCyN_RVaMS970HMRrsoJJQjNO_M8Fucx5A8A4cP6WXDDJpOj5uCIv3zBkX_aNW4IpPgY90_KIMe1pLov1mGkMddXB6mQpzmhKihbpLhYMxeu5Ao4-6tnRhPpfBXUx0bnRNmGt8wFpTdPz-bT4EAO-I29cjeP707wiv2-_P9z8bO7uf_y6-XrXGC54aWQ3TWvUEwzOWsZAj052RqBwMCGgdLzr17ofrXUSAM3ImJmcACuqCim7_op8PvbuUnxaMBe19dngPOuAcclKjrLjwygq2B1Bk2LOCZ3aJb_Vaa8YqINxtVEH4-pgXMGgqvEa-nhqX9ZbtOfISXEFPp0AnU3VlHQwPp-5ob459IeiL0cOq4tnj0ll4zEYtD5V6cpG_78__gJ0Y6Hr</recordid><startdate>20051101</startdate><enddate>20051101</enddate><creator>Song, Yuanzhi</creator><creator>Zhou, JianFeng</creator><creator>Song, Yang</creator><creator>Wei, Yongge</creator><creator>Wang, Hong</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20051101</creationdate><title>Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone</title><author>Song, Yuanzhi ; Zhou, JianFeng ; Song, Yang ; Wei, Yongge ; Wang, Hong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c454t-6299bea907fdd110a8f62c5e5f09e0e6f423ba38ddf600ec811c9f50d51466623</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2005</creationdate><topic>Adrenalinequinone</topic><topic>Chemistry</topic><topic>Cyclic voltammetry</topic><topic>DFT</topic><topic>Electrochemistry</topic><topic>Electrodes</topic><topic>Epinephrine - analogs & derivatives</topic><topic>Epinephrine - chemistry</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><topic>IR spectrum</topic><topic>Kinetics and mechanism of reactions</topic><topic>l-Adrenaline</topic><topic>Models, Molecular</topic><topic>Quinones - chemistry</topic><topic>Solvents</topic><topic>Spectrophotometry, Infrared</topic><topic>Standard electrode potential</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Song, Yuanzhi</creatorcontrib><creatorcontrib>Zhou, JianFeng</creatorcontrib><creatorcontrib>Song, Yang</creatorcontrib><creatorcontrib>Wei, Yongge</creatorcontrib><creatorcontrib>Wang, Hong</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Bioorganic & medicinal chemistry letters</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Song, Yuanzhi</au><au>Zhou, JianFeng</au><au>Song, Yang</au><au>Wei, Yongge</au><au>Wang, Hong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone</atitle><jtitle>Bioorganic & medicinal chemistry letters</jtitle><addtitle>Bioorg Med Chem Lett</addtitle><date>2005-11-01</date><risdate>2005</risdate><volume>15</volume><issue>21</issue><spage>4671</spage><epage>4680</epage><pages>4671-4680</pages><issn>0960-894X</issn><eissn>1464-3405</eissn><abstract>Cyclic voltammetry with a platinum electrode of
l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. The predicted standard electrode potentials of 0.57
V at B3LYP/6-31G(d) level and 0.67
V at B3PW91/6-31G(d) level for
l-adrenaline and adrenalinequinone are in better agreement with experimental data. This method is a very useful to predict unknown standard potential of compounds.
DFT (B3LY/6-31G(d) and B3PW91/6-31G(d)) calculations are performed for
l-adrenaline and adrenalinequinone. The calculated IR spectrum of
l-adrenaline is used for the assignment of IR frequencies that are observed in the experimental IR spectrum. Cyclic voltammetry with a platinum electrode of
l-adrenaline solutions in phosphate buffers at pH 1 shows that standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is 0.803
V. Standard electrode potential of half reaction for
l-adrenaline and adrenalinequinone is calculated using the energies of solvation and the sum of electronic and thermal free energies of
l-adrenaline and adrenalinequinone.</abstract><cop>Oxford</cop><pub>Elsevier Ltd</pub><pmid>16165348</pmid><doi>10.1016/j.bmcl.2005.07.084</doi><tpages>10</tpages></addata></record> |
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| subjects | Adrenalinequinone Chemistry Cyclic voltammetry DFT Electrochemistry Electrodes Epinephrine - analogs & derivatives Epinephrine - chemistry Exact sciences and technology General and physical chemistry IR spectrum Kinetics and mechanism of reactions l-Adrenaline Models, Molecular Quinones - chemistry Solvents Spectrophotometry, Infrared Standard electrode potential Thermodynamics |
| title | Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone |
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