Co-C Bond Energies in Adenosylcobinamide and Methylcobinamide in the Gas Phase and in Silico.
Essential to biological activity of adenosylcobalamin (AdoCbl) and methylcobalamin (MeCbl) is the Co-C bond cleavage step. Hence, we report an accurate determination of the homolytic gas-phase Co-C bond dissociation energies in the related adenosyl- and methylcobinamides (41.5 ± 1.2 and 44.6 ± 0.8 k...
| Publicado en: | Journal of the American Chemical Society Vol. 135; no. 37; pp. 15648 - 15652 |
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| Autores principales: | , , , |
| Formato: | Artículo |
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American Chemical Society
9/18/2013
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=90544247&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 90544247 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 9/18/2013 vid: 135 iid: 37 pid: 997 pub: American Chemical Society artinfo: ui: 90544247 10.1021/ja406676p ppf: 15648 ppct: 4 formats: tig: atl: Co-C Bond Energies in Adenosylcobinamide and Methylcobinamide in the Gas Phase and in Silico. aug: au: Kobylianskii, Ilia J. Widner, Florian J. Kräutler, Bernhard Chen, Peter affil: Laboratorium für Organische Chemie, ETH Zürich, 8093 Zürich, Switzerland Institut für Organische Chemie und Centrum für Molekulare Biowissenschaften (CMBI) Universität Innsbruck, 6020 Innsbruck, Austria su: Chemical bonds Gas phase reactions Scission (Chemistry) Dissociation (Chemistry) Electronic structure Solvents Density functional theory sug: subj: Chemical bonds Gas phase reactions Scission (Chemistry) Dissociation (Chemistry) Electronic structure Solvents Density functional theory ab: Essential to biological activity of adenosylcobalamin (AdoCbl) and methylcobalamin (MeCbl) is the Co-C bond cleavage step. Hence, we report an accurate determination of the homolytic gas-phase Co-C bond dissociation energies in the related adenosyl- and methylcobinamides (41.5 ± 1.2 and 44.6 ± 0.8 kcal/mol, respectively) utilizing an energy-resolved threshold collision-induced dissociation technique. This approach allows for benchmarking of electronic structure methods separate from (often ill-defined) solvent effects. Adequacy of various density functional theory methods has been tested with respect to the experimentally obtained values. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2013 holdings: @attributes: islocal: N |
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