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The effective molarity (EM) puzzle in proton transfer reactions.

Abstract：

:The DFT and HF calculation results for the proton transfer reactions of three different systems reveal that the reaction mechanism (transfer of a proton to a nucleophile) is largely determined by the distance between the two reactive centers (r). Systems with relatively large r values tend to abstract a proton from a molecule of water, whereas, these with a relatively small r values prefer to be engaged intramolecularly and their interaction with water is only via hydrogen bonding. Further, the results indicate that the effective molarity (logEM) for an intramolecular process is strongly correlated with the distance between the two reacting centers (r) in accordance with Menger's "spatiotemporal hypothesis".

journal_name

Bioorg Chem

journal_title

Bioorganic chemistry

authors

Karaman R

doi

10.1016/j.bioorg.2009.04.003

subject

Has Abstract

pub_date

2009-08-01 00:00:00

pages

106-10

issue

4

eissn

0045-2068

issn

1090-2120

pii

S0045-2068(09)00020-0

journal_volume

37

pub_type

杂志文章

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