Photoelectron Spectra and Electronic Structures of the Radiosensitizer Nimorazole and Related Compounds.
Identifieur interne : 002A15 ( Main/Exploration ); précédent : 002A14; suivant : 002A16Photoelectron 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
Affiliations:
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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><affiliations><list><country><li>Australie</li><li>Danemark</li><li>Italie</li></country></list><tree><country name="Australie"><noRegion><name sortKey="Feketeova, Linda" sort="Feketeova, Linda" uniqKey="Feketeova L" first="Linda" last="Feketeová">Linda Feketeová</name></noRegion><name sortKey="Ahmed, Marawan" sort="Ahmed, Marawan" uniqKey="Ahmed M" first="Marawan" last="Ahmed">Marawan Ahmed</name><name sortKey="Albright, Abigail L" sort="Albright, Abigail L" uniqKey="Albright A" first="Abigail L" last="Albright">Abigail L. 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. Prince</name></country><country name="Danemark"><noRegion><name sortKey="Horsman, Michael R" sort="Horsman, Michael R" uniqKey="Horsman M" first="Michael R" last="Horsman">Michael R. Horsman</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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