Formation of water polyhedrons in propofol―water clusters
Following previous structural investigations on the hydrated clusters of the anesthetic propofol we analyze here the spectroscopy of propofol·(H(2)O)(7-9) in supersonic expansions, to approach to the solution limit. Using 2-color REMPI the mass-resolved electronic spectrum of each solvated species w...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2013-01, Vol.15 (2), p.568-575 |
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| creator | LEON, Iker COCINERO, Emilio J RIJS, Anouk M MILLAN, Judith ALONSO, Eduardo LESARRI, Alberto FERNANDEZ, Jose A |
| description | Following previous structural investigations on the hydrated clusters of the anesthetic propofol we analyze here the spectroscopy of propofol·(H(2)O)(7-9) in supersonic expansions, to approach to the solution limit. Using 2-color REMPI the mass-resolved electronic spectrum of each solvated species was obtained. The UV/UV hole burning demonstrated the presence of at least two conformers for propofol·(H(2)O)(7) and propofol·(H(2)O)(8), while a single conformer was observed for propofol·(H(2)O)(9). Structural information from each isomer was obtained using IR/UV hole burning, both in the mid-IR and in the OH region. Comparison of vibrational data with those from calculations at M06-2X/6-311++G(d,p) demonstrates that the water molecules form polyhedral structures that resemble those found in pure water clusters. Comparison with the results obtained for the hydrated clusters of phenol and benzene shows that similar structures are formed, although some relevant differences are found, mainly in the number of isomers present for each stoichiometry. |
| doi_str_mv | 10.1039/c2cp42304a |
| format | Article |
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Using 2-color REMPI the mass-resolved electronic spectrum of each solvated species was obtained. The UV/UV hole burning demonstrated the presence of at least two conformers for propofol·(H(2)O)(7) and propofol·(H(2)O)(8), while a single conformer was observed for propofol·(H(2)O)(9). Structural information from each isomer was obtained using IR/UV hole burning, both in the mid-IR and in the OH region. Comparison of vibrational data with those from calculations at M06-2X/6-311++G(d,p) demonstrates that the water molecules form polyhedral structures that resemble those found in pure water clusters. Comparison with the results obtained for the hydrated clusters of phenol and benzene shows that similar structures are formed, although some relevant differences are found, mainly in the number of isomers present for each stoichiometry.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c2cp42304a</identifier><identifier>PMID: 23184173</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Anesthetics ; Anesthetics, Intravenous - chemistry ; Chemistry ; Clusters ; Electronics ; Exact sciences and technology ; General and physical chemistry ; Hole burning ; Hydrogen Bonding ; Infrared radiation ; Isomerism ; Isomers ; Mathematical analysis ; Models, Molecular ; Propofol - chemistry ; Spectrophotometry, Infrared ; Stoichiometry ; Water - chemistry</subject><ispartof>Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (2), p.568-575</ispartof><rights>2014 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c416t-3565d4f89db362d83bb28d6d786152edd57318923a02aceaa5ee562a21b556e3</citedby><cites>FETCH-LOGICAL-c416t-3565d4f89db362d83bb28d6d786152edd57318923a02aceaa5ee562a21b556e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=27158509$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/23184173$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>LEON, Iker</creatorcontrib><creatorcontrib>COCINERO, Emilio J</creatorcontrib><creatorcontrib>RIJS, Anouk M</creatorcontrib><creatorcontrib>MILLAN, Judith</creatorcontrib><creatorcontrib>ALONSO, Eduardo</creatorcontrib><creatorcontrib>LESARRI, Alberto</creatorcontrib><creatorcontrib>FERNANDEZ, Jose A</creatorcontrib><title>Formation of water polyhedrons in propofol―water clusters</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Following previous structural investigations on the hydrated clusters of the anesthetic propofol we analyze here the spectroscopy of propofol·(H(2)O)(7-9) in supersonic expansions, to approach to the solution limit. Using 2-color REMPI the mass-resolved electronic spectrum of each solvated species was obtained. The UV/UV hole burning demonstrated the presence of at least two conformers for propofol·(H(2)O)(7) and propofol·(H(2)O)(8), while a single conformer was observed for propofol·(H(2)O)(9). Structural information from each isomer was obtained using IR/UV hole burning, both in the mid-IR and in the OH region. Comparison of vibrational data with those from calculations at M06-2X/6-311++G(d,p) demonstrates that the water molecules form polyhedral structures that resemble those found in pure water clusters. Comparison with the results obtained for the hydrated clusters of phenol and benzene shows that similar structures are formed, although some relevant differences are found, mainly in the number of isomers present for each stoichiometry.</description><subject>Anesthetics</subject><subject>Anesthetics, Intravenous - chemistry</subject><subject>Chemistry</subject><subject>Clusters</subject><subject>Electronics</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Hole burning</subject><subject>Hydrogen Bonding</subject><subject>Infrared radiation</subject><subject>Isomerism</subject><subject>Isomers</subject><subject>Mathematical analysis</subject><subject>Models, Molecular</subject><subject>Propofol - chemistry</subject><subject>Spectrophotometry, Infrared</subject><subject>Stoichiometry</subject><subject>Water - chemistry</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2013</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqF0M1KxDAUBeAgijOObnwA6UYQoZr_pLgaiqPCgC5mX9IkxUra1KRFZudL-II-idUZx6Wre-F-HC4HgFMErxAk2bXGuqOYQKr2wBRRTtIMSrq_2wWfgKMYXyCEiCFyCCaYIEmRIFNws_ChUX3t28RXyZvqbUg679bP1gTfxqRuky74zlfefb5_bO7aDXGc8RgcVMpFe7KdM7Ba3K7y-3T5ePeQz5eppoj3KWGcGVrJzJSEYyNJWWJpuBGSI4atMUyM72SYKIiVtkoxaxnHCqOSMW7JDFxsYsdHXgcb-6Kpo7bOqdb6IRaIcQEzziD8n2IiGKSS8JFebqgOPsZgq6ILdaPCukCw-K61yHH-9FPrfMRn29yhbKzZ0d8eR3C-BSpq5aqgWl3HPycQkwxm5Atb2X9g</recordid><startdate>20130114</startdate><enddate>20130114</enddate><creator>LEON, Iker</creator><creator>COCINERO, Emilio J</creator><creator>RIJS, Anouk M</creator><creator>MILLAN, Judith</creator><creator>ALONSO, Eduardo</creator><creator>LESARRI, Alberto</creator><creator>FERNANDEZ, Jose A</creator><general>Royal Society of Chemistry</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><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20130114</creationdate><title>Formation of water polyhedrons in propofol―water clusters</title><author>LEON, Iker ; 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Using 2-color REMPI the mass-resolved electronic spectrum of each solvated species was obtained. The UV/UV hole burning demonstrated the presence of at least two conformers for propofol·(H(2)O)(7) and propofol·(H(2)O)(8), while a single conformer was observed for propofol·(H(2)O)(9). Structural information from each isomer was obtained using IR/UV hole burning, both in the mid-IR and in the OH region. Comparison of vibrational data with those from calculations at M06-2X/6-311++G(d,p) demonstrates that the water molecules form polyhedral structures that resemble those found in pure water clusters. Comparison with the results obtained for the hydrated clusters of phenol and benzene shows that similar structures are formed, although some relevant differences are found, mainly in the number of isomers present for each stoichiometry.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>23184173</pmid><doi>10.1039/c2cp42304a</doi><tpages>8</tpages></addata></record> |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Anesthetics Anesthetics, Intravenous - chemistry Chemistry Clusters Electronics Exact sciences and technology General and physical chemistry Hole burning Hydrogen Bonding Infrared radiation Isomerism Isomers Mathematical analysis Models, Molecular Propofol - chemistry Spectrophotometry, Infrared Stoichiometry Water - chemistry |
| title | Formation of water polyhedrons in propofol―water clusters |
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