Can hydridic-to-protonic hydrogen bonds catalyze hydride transfers in biological systems?

Journal of Physical Chemistry A

Volumn 114, Issue 51, 2010, Pages 13376-13380

  Marincean, Simona ^a   Jackson, James E ^b  

^a UNIVERSITY OF MICHIGAN DEARBORN   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION BARRIERS; HYDRIDE MIGRATION; HYDRIDE TRANSFERS; HYDROXY CARBONYLS; ISOMERIZATION REACTION; LITHIUM SALTS; METAL CATION; PROTON DONORS; PROTONIC; TRANSITION STATE;

HYDROGEN; ISOMERIZATION; LITHIUM; PROTONS;

HYDROGEN BONDS;

EID: 78650626989     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1050854     Document Type: Article

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35. We acknowledge the challenge associated with assigning charges to hydrogen sites in systems such as those considered here, where the exposed surface area of the migrating hydride is minimal and there are multiple contact points between the hydride and other heavy atoms involved. However, relative changes in the migrating hydride's charge for a particular system should provide useful comparative information on charge development during the course of the reaction. We have examined the Mulliken charges because they are used typically when dihydrogen bonded complexes are investigated (6) as evidence for interaction. At a reviewer's suggestion we have included in Supporting Information Mulliken, electrostatic, and NPA charges for the migrating hydride as well as for endo H sites.
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