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Water chain intervention in HNC → HCN tautomeric interconversion: An ab initio study

✍ Scribed by J. Bertran; A. Lledos

Book ID
119116335
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
638 KB
Volume
123
Category
Article
ISSN
0166-1280

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A water-mediated tautomerism mechanism i
A water-mediated tautomerism mechanism in formamide and amidine. An ab initio study
✍ Theresa Julia Zielinski; Raymond Alcide Poirier; Michael Roy Peterson; Imre G. C 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 714 KB

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