Co-C bond energies in adenosylcobinamide and methylcobinamide in the gas phase and in silico

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Author(s) Kobylianskii, Ilia J., Widner, FlorianJ., Kräutler, Bernhard, Chen, Peter
Publication Type Journal Items, Publication Status: Published
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Title Co-C bond energies in adenosylcobinamide and methylcobinamide in the gas phase and in silico
Author(s) Kobylianskii, Ilia J.
Widner, FlorianJ.
Kräutler, Bernhard
Chen, Peter
Journal or Series Title Journal of the American Chemical Society
Volume Number 135
Issue Number 37
Start Page 13648
End Page 13651
ISSN 0002-7863
1520-5126
Publisher Journal of the American Chemical Society
Publication Place Washington, DC, USA
Publication Date 2013-09
Abstract 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
DOI 10.1021/ja406676p
Additional Notes Received 12 July 2013, Published 4 September 2013
Document Type Article
Publication Status Published
Language English
Assigned Organisational Unit(s) 03425
Organisational Unit(s)
NEBIS System Number 000019691
Source Database ID SCOPUS-84884493684
WOS-000330163000010
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@article{Kbylnsk2013,
  author = "Kobylianskii, Ilia J. and Widner, FlorianJ. and Kr{\"{a}}utler, Bernhard and Chen, Peter",
  title = "{C}o-{C} bond energies in adenosylcobinamide and methylcobinamide in the gas phase and in silico",
  journal = "Journal of the American Chemical Society",
  year = 2013,
  volume = "135",
  number = "37",
  pages = "13648--13651",
  month = sep,
}


E-Citations record created: Tue, 01 Oct 2013, 07:41:57 CET