On the paradigm
| Autor(a) principal: | |
|---|---|
| Data de Publicação: | 2007 |
| Outros Autores: | |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
| Texto Completo: | http://hdl.handle.net/10316/5033 https://doi.org/10.1016/j.molstruc.2007.04.024 |
Resumo: | A survey of the existing experimental and theoretical data on the trinitrogen dioxide anion that manifests a controversy as to the number of isomers and their chemical structures is presented. To resolve the controversy, new computational studies are performed at the MP2/aug-cc-pVTZ computational level. Two hitherto unknown isomers are predicted, one with singlet and one with triplet spin multiplicity. The singlet isomer, structurally characterized as N2 · [ONO]-, is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments. |
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On the paradigmTheoretical calculationsIsomersElectron detachmentA survey of the existing experimental and theoretical data on the trinitrogen dioxide anion that manifests a controversy as to the number of isomers and their chemical structures is presented. To resolve the controversy, new computational studies are performed at the MP2/aug-cc-pVTZ computational level. Two hitherto unknown isomers are predicted, one with singlet and one with triplet spin multiplicity. The singlet isomer, structurally characterized as N2 · [ONO]-, is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments.http://www.sciencedirect.com/science/article/B6TGS-4NJG44P-1/1/227cd2941f3868bf784b561b918844252007info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5033http://hdl.handle.net/10316/5033https://doi.org/10.1016/j.molstruc.2007.04.024engJournal of Molecular Structure. 844-845:(2007) 193-199Alijah, AlexanderKryachko, Eugene S.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2020-11-06T16:49:16Zoai:estudogeral.uc.pt:10316/5033Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:16.279640Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
| dc.title.none.fl_str_mv |
On the paradigm |
| title |
On the paradigm |
| spellingShingle |
On the paradigm Alijah, Alexander Theoretical calculations Isomers Electron detachment |
| title_short |
On the paradigm |
| title_full |
On the paradigm |
| title_fullStr |
On the paradigm |
| title_full_unstemmed |
On the paradigm |
| title_sort |
On the paradigm |
| author |
Alijah, Alexander |
| author_facet |
Alijah, Alexander Kryachko, Eugene S. |
| author_role |
author |
| author2 |
Kryachko, Eugene S. |
| author2_role |
author |
| dc.contributor.author.fl_str_mv |
Alijah, Alexander Kryachko, Eugene S. |
| dc.subject.por.fl_str_mv |
Theoretical calculations Isomers Electron detachment |
| topic |
Theoretical calculations Isomers Electron detachment |
| description |
A survey of the existing experimental and theoretical data on the trinitrogen dioxide anion that manifests a controversy as to the number of isomers and their chemical structures is presented. To resolve the controversy, new computational studies are performed at the MP2/aug-cc-pVTZ computational level. Two hitherto unknown isomers are predicted, one with singlet and one with triplet spin multiplicity. The singlet isomer, structurally characterized as N2 · [ONO]-, is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments. |
| publishDate |
2007 |
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2007 |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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article |
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publishedVersion |
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http://hdl.handle.net/10316/5033 http://hdl.handle.net/10316/5033 https://doi.org/10.1016/j.molstruc.2007.04.024 |
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http://hdl.handle.net/10316/5033 https://doi.org/10.1016/j.molstruc.2007.04.024 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
Journal of Molecular Structure. 844-845:(2007) 193-199 |
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info:eu-repo/semantics/openAccess |
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openAccess |
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aplication/PDF |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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