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A water-mediated tautomerism mechanism in formamide and amidine. An ab initio study

✍ Scribed by Theresa Julia Zielinski; Raymond Alcide Poirier; Michael Roy Peterson; Imre G. Csizmadia

Book ID
102879379
Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
714 KB
Volume
4
Category
Article
ISSN
0192-8651

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✦ Synopsis

Formamide, formamidic acid, and amidine water complexes were studied using 3-21G fully optimized structures and 6-31G energies. Hydrogen bonding and a water-mediated tautomerism mechanism were examined. The optimized complexes show that relaxation of the monomers has occurred. Hydrogen bond lengths and energies fall within the range of values found using other basis sets and other comparable systems.

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## Abstract The neutral hydrolysis of formamide in water is a suitable reference to quantify the efficiency of proteolytic enzymes. However, experimental data for this reaction has only very recently been obtained and the kinetic constant determined experimentally is significantly higher than that