Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds.
Identifieur interne : 002A30 ( Ncbi/Merge ); précédent : 002A29; suivant : 002A31Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds.
Auteurs : Linda Feketeová [Australie] ; Oksana Plekan [Italie] ; Mayanthi Goonewardane [Australie] ; Marawan Ahmed [Australie] ; Abigail L. Albright [Australie] ; Jonathan White [Australie] ; Richard A J. O'Hair [Australie] ; Michael R. Horsman [Danemark] ; Feng Wang [Australie] ; Kevin C. Prince [Italie]Source :
- The journal of physical chemistry. A [ 1520-5215 ] ; 2015.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Nimorazole, Radiation-Sensitizing Agents.
- methods : Photoelectron Spectroscopy.
- Models, Molecular, Models, Theoretical, Molecular Structure.
Abstract
Soft X-ray photoelectron spectroscopy has been used to investigate the radiosensitizer nimorazole and related model compounds. We report the valence and C, N, and O 1s photoemission spectra and K-edge NEXAFS spectra of gas-phase nimorazole, 1-methyl-5-nitroimidazole, and 4(5)-nitroimidazole in combination with theoretical calculations. The valence band and core level spectra are in agreement with theory. We determine the equilibrium populations of the two tautomers in 4(5)-nitroimidazole and find a ratio of 1:0.7 at 390 K. The NEXAFS spectra of the studied nitroimidazoles show excellent agreement with spectra of compounds available in the literature that exhibit a similar chemical environment. By comparing 1-methyl-5-nitroimidazole (single tautomer) with 4(5)-nitroimidazole, we are able to disentangle the photoemission and photoabsorption spectra and identify features due to each single tautomer.
DOI: 10.1021/acs.jpca.5b05950
PubMed: 26344652
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Albright</name><affiliation wicri:level="1"><nlm:affiliation>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria</wicri:regionArea><wicri:noRegion>Victoria</wicri:noRegion></affiliation></author><author><name sortKey="White, Jonathan" sort="White, Jonathan" uniqKey="White J" first="Jonathan" last="White">Jonathan White</name><affiliation wicri:level="1"><nlm:affiliation>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria</wicri:regionArea><wicri:noRegion>Victoria</wicri:noRegion></affiliation></author><author><name sortKey="O Hair, Richard A J" sort="O Hair, Richard A J" uniqKey="O Hair R" first="Richard A J" last="O'Hair">Richard A J. O'Hair</name><affiliation wicri:level="1"><nlm:affiliation>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria</wicri:regionArea><wicri:noRegion>Victoria</wicri:noRegion></affiliation></author><author><name sortKey="Horsman, Michael R" sort="Horsman, Michael R" uniqKey="Horsman M" first="Michael R" last="Horsman">Michael R. Horsman</name><affiliation wicri:level="1"><nlm:affiliation>Department of Experimental Clinical Oncology, Aarhus University Hospital , Nørrebrogade 44, 8000 Aarhus C, Denmark.</nlm:affiliation><country xml:lang="fr">Danemark</country><wicri:regionArea>Department of Experimental Clinical Oncology, Aarhus University Hospital , Nørrebrogade 44, 8000 Aarhus C</wicri:regionArea><wicri:noRegion>8000 Aarhus C</wicri:noRegion></affiliation></author><author><name sortKey="Wang, Feng" sort="Wang, Feng" uniqKey="Wang F" first="Feng" last="Wang">Feng Wang</name><affiliation wicri:level="1"><nlm:affiliation>Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology , 3122 Hawthorn, Victoria, Australia.</nlm:affiliation><country xml:lang="fr">Australie</country><wicri:regionArea>Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology , 3122 Hawthorn, Victoria</wicri:regionArea><wicri:noRegion>Victoria</wicri:noRegion></affiliation></author><author><name sortKey="Prince, Kevin C" sort="Prince, Kevin C" uniqKey="Prince K" first="Kevin C" last="Prince">Kevin C. Prince</name><affiliation wicri:level="1"><nlm:affiliation>Elettra-Sincrotrone Trieste , in Area Science Park, 34149 Basovizza, Trieste, Italy.</nlm:affiliation><country xml:lang="fr">Italie</country><wicri:regionArea>Elettra-Sincrotrone Trieste , in Area Science Park, 34149 Basovizza, Trieste</wicri:regionArea><wicri:noRegion>Trieste</wicri:noRegion></affiliation></author></analytic><series><title level="j">The journal of physical chemistry. A</title><idno type="eISSN">1520-5215</idno><imprint><date when="2015" type="published">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Models, Molecular</term><term>Models, Theoretical</term><term>Molecular Structure</term><term>Nimorazole (chemistry)</term><term>Photoelectron Spectroscopy (methods)</term><term>Radiation-Sensitizing Agents (chemistry)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Modèles moléculaires</term><term>Modèles théoriques</term><term>Nimorazole ()</term><term>Radiosensibilisants ()</term><term>Spectroscopie photoélectronique ()</term><term>Structure moléculaire</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Nimorazole</term><term>Radiation-Sensitizing Agents</term></keywords><keywords scheme="MESH" qualifier="methods" xml:lang="en"><term>Photoelectron Spectroscopy</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Models, Molecular</term><term>Models, Theoretical</term><term>Molecular Structure</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Modèles moléculaires</term><term>Modèles théoriques</term><term>Nimorazole</term><term>Radiosensibilisants</term><term>Spectroscopie photoélectronique</term><term>Structure moléculaire</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Soft X-ray photoelectron spectroscopy has been used to investigate the radiosensitizer nimorazole and related model compounds. We report the valence and C, N, and O 1s photoemission spectra and K-edge NEXAFS spectra of gas-phase nimorazole, 1-methyl-5-nitroimidazole, and 4(5)-nitroimidazole in combination with theoretical calculations. The valence band and core level spectra are in agreement with theory. We determine the equilibrium populations of the two tautomers in 4(5)-nitroimidazole and find a ratio of 1:0.7 at 390 K. The NEXAFS spectra of the studied nitroimidazoles show excellent agreement with spectra of compounds available in the literature that exhibit a similar chemical environment. By comparing 1-methyl-5-nitroimidazole (single tautomer) with 4(5)-nitroimidazole, we are able to disentangle the photoemission and photoabsorption spectra and identify features due to each single tautomer.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">26344652</PMID><DateCreated><Year>2015</Year><Month>10</Month><Day>01</Day></DateCreated><DateCompleted><Year>2016</Year><Month>07</Month><Day>12</Day></DateCompleted><DateRevised><Year>2015</Year><Month>10</Month><Day>01</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1520-5215</ISSN><JournalIssue CitedMedium="Internet"><Volume>119</Volume><Issue>39</Issue><PubDate><Year>2015</Year><Month>Oct</Month><Day>01</Day></PubDate></JournalIssue><Title>The journal of physical chemistry. A</Title><ISOAbbreviation>J Phys Chem A</ISOAbbreviation></Journal><ArticleTitle>Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds.</ArticleTitle><Pagination><MedlinePgn>9986-95</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/acs.jpca.5b05950</ELocationID><Abstract><AbstractText>Soft X-ray photoelectron spectroscopy has been used to investigate the radiosensitizer nimorazole and related model compounds. We report the valence and C, N, and O 1s photoemission spectra and K-edge NEXAFS spectra of gas-phase nimorazole, 1-methyl-5-nitroimidazole, and 4(5)-nitroimidazole in combination with theoretical calculations. The valence band and core level spectra are in agreement with theory. We determine the equilibrium populations of the two tautomers in 4(5)-nitroimidazole and find a ratio of 1:0.7 at 390 K. The NEXAFS spectra of the studied nitroimidazoles show excellent agreement with spectra of compounds available in the literature that exhibit a similar chemical environment. By comparing 1-methyl-5-nitroimidazole (single tautomer) with 4(5)-nitroimidazole, we are able to disentangle the photoemission and photoabsorption spectra and identify features due to each single tautomer.</AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Feketeová</LastName><ForeName>Linda</ForeName><Initials>L</Initials><AffiliationInfo><Affiliation>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria, Australia.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>ARC Centre of Excellence for Free Radical Chemistry and Biotechnology , Parkville, Victoria 3010, Australia.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Institut de Physique Nucléaire de Lyon, Université Claude Bernard Lyon1, Université de Lyon, CNRS/IN2P3 UMR 5822 , 43 Bd du 11 novembre 1918, 69622 Villeurbanne Cedex, France.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Plekan</LastName><ForeName>Oksana</ForeName><Initials>O</Initials><AffiliationInfo><Affiliation>Elettra-Sincrotrone Trieste , in Area Science Park, 34149 Basovizza, Trieste, Italy.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Goonewardane</LastName><ForeName>Mayanthi</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology , 3122 Hawthorn, Victoria, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Ahmed</LastName><ForeName>Marawan</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology , 3122 Hawthorn, Victoria, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Albright</LastName><ForeName>Abigail L</ForeName><Initials>AL</Initials><AffiliationInfo><Affiliation>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>White</LastName><ForeName>Jonathan</ForeName><Initials>J</Initials><AffiliationInfo><Affiliation>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>O'Hair</LastName><ForeName>Richard A J</ForeName><Initials>RA</Initials><AffiliationInfo><Affiliation>School of Chemistry and Bio21 Institute of Molecular Science and Biotechnology, The University of Melbourne , 30 Flemington Road, 3010 Parkville, Victoria, Australia.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>ARC Centre of Excellence for Free Radical Chemistry and Biotechnology , Parkville, Victoria 3010, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Horsman</LastName><ForeName>Michael R</ForeName><Initials>MR</Initials><AffiliationInfo><Affiliation>Department of Experimental Clinical Oncology, Aarhus University Hospital , Nørrebrogade 44, 8000 Aarhus C, Denmark.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Wang</LastName><ForeName>Feng</ForeName><Initials>F</Initials><AffiliationInfo><Affiliation>Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology , 3122 Hawthorn, Victoria, Australia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Prince</LastName><ForeName>Kevin C</ForeName><Initials>KC</Initials><AffiliationInfo><Affiliation>Elettra-Sincrotrone Trieste , in Area Science Park, 34149 Basovizza, Trieste, Italy.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Molecular Model Discovery Laboratory, Department of Chemistry and Biotechnology, Faculty of Science, Engineering and Technology, Swinburne University of Technology , 3122 Hawthorn, Victoria, Australia.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType><PublicationType UI="D013485">Research Support, Non-U.S. Gov't</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2015</Year><Month>09</Month><Day>18</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Phys Chem A</MedlineTA><NlmUniqueID>9890903</NlmUniqueID><ISSNLinking>1089-5639</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>0</RegistryNumber><NameOfSubstance UI="D011838">Radiation-Sensitizing Agents</NameOfSubstance></Chemical><Chemical><RegistryNumber>469ULX0H4G</RegistryNumber><NameOfSubstance UI="D009554">Nimorazole</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName UI="D008958" MajorTopicYN="N">Models, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D008962" MajorTopicYN="Y">Models, Theoretical</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D015394" MajorTopicYN="N">Molecular Structure</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D009554" MajorTopicYN="N">Nimorazole</DescriptorName><QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D056951" MajorTopicYN="N">Photoelectron Spectroscopy</DescriptorName><QualifierName UI="Q000379" MajorTopicYN="Y">methods</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D011838" MajorTopicYN="N">Radiation-Sensitizing Agents</DescriptorName><QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName></MeshHeading></MeshHeadingList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2015</Year><Month>9</Month><Day>8</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2015</Year><Month>9</Month><Day>8</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2016</Year><Month>7</Month><Day>13</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">26344652</ArticleId><ArticleId 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Albright</name><name sortKey="Goonewardane, Mayanthi" sort="Goonewardane, Mayanthi" uniqKey="Goonewardane M" first="Mayanthi" last="Goonewardane">Mayanthi Goonewardane</name><name sortKey="O Hair, Richard A J" sort="O Hair, Richard A J" uniqKey="O Hair R" first="Richard A J" last="O'Hair">Richard A J. O'Hair</name><name sortKey="Wang, Feng" sort="Wang, Feng" uniqKey="Wang F" first="Feng" last="Wang">Feng Wang</name><name sortKey="White, Jonathan" sort="White, Jonathan" uniqKey="White J" first="Jonathan" last="White">Jonathan White</name></country><country name="Italie"><noRegion><name sortKey="Plekan, Oksana" sort="Plekan, Oksana" uniqKey="Plekan O" first="Oksana" last="Plekan">Oksana Plekan</name></noRegion><name sortKey="Prince, Kevin C" sort="Prince, Kevin C" uniqKey="Prince K" first="Kevin C" last="Prince">Kevin C. 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