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A Multi‐Center Energy Analysis of the Tunable Proton Affinity of Hydrogen Bonded Cluster Ions
Author(s) -
Lankau Timm,
Yu ChinHui
Publication year - 2009
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200900012
Subject(s) - chemistry , proton , ion , proton affinity , hydrogen bond , cluster (spacecraft) , center (category theory) , imidazole , hydrogen , computational chemistry , stereochemistry , crystallography , molecule , organic chemistry , physics , protonation , quantum mechanics , computer science , programming language
The proton affinity (PA) of the [Tca–H β Mim] − ion (Tca − : trichloroacetate ion, HMim: 4‐Methyl‐1 H ‐imidazole) is a nearly linear function of the position ( r 3 ) of H β using the rigid framework approximation. This useful property of the ion is caused by an unusually large four‐center interaction term revealed by the multi‐center energy (MCE) analysis of PA( r 3 ). The MCE analysis shows further that despite the general stabilization of the [Tca–HMim–HAc] − ion by cooperative effects, the individual hydrogen bonds carry a strong anti‐cooperative element caused by the rivalry of the two bases for the proton linking them.