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Effect of proton transfer on neighboring hydrogen‐bond strength
Author(s) -
Scheiner Steve,
Yu Wa On
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400709
Subject(s) - chemistry , proton , formic acid , imidazole , molecule , formate , ab initio , hydrogen bond , ammonium formate , binding energy , ammonia , hydronium , computational chemistry , ion , proton affinity , stereochemistry , atomic physics , protonation , organic chemistry , physics , quantum mechanics , catalysis
Abstract The transfer of a proton from A to B in AH + ‥B‥C to form A‥ + HB‥C is expected to enhance the binding energy of C to the remainder of the H‐bonded chain since C is now adjacent to a charged ion rather than to a neutral molecule. But since the actual proton motion between A and B is typically only 1 Å or so, the interaction should be considerably less than that in isolated + HB‥C. Ab initio calculations with a variety of basis sets are used to quantitatively measure the enhancement of this binding energy. Systems investigated include the homotrimers of water and of ammonia, ammonium–formate–water, and formic acid–imidazole–water.