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Less stable tautomers form stronger hydrogen bonds: the case of water complexes

Zilberg, Shmuel and Dick, Bernhard (2017) Less stable tautomers form stronger hydrogen bonds: the case of water complexes. Physical Chemistry Chemical Physics 19 (36), pp. 25086-25094.

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Other URL: http://doi.org/10.1039/c7cp04105e


Abstract

Hydrogen bonding in cyclic complexes of water with tautomeric pairs of molecules M-0 and M-1 is calculated to be stronger by more than 25% for the less stable tautomer M1 in all cases where the energy gap between the two tautomers is large (Delta E(M-0 - M-1) 4 10 kcal mol(-1)). This is accompanied by a large red-shift (4200 cm(-1)) of the N-H/O-Hstretch frequency in the complexes involving M1. ...

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Item type:Article
Date:2017
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
10.1039/c7cp04105eDOI
Keywords:DOUBLE-PROTON-TRANSFER; DENSITY-FUNCTIONAL THEORY; CONCERTED MECHANISM CONTROVERSY; EXCITED-STATE DYNAMICS; MODEL BASE-PAIRS; 7-AZAINDOLE DIMER; PHOTOINDUCED TAUTOMERIZATION; ENZYMATIC CATALYSIS; FORMAMIDE-WATER; AB-INITIO;
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:39767
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