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Barrierless Inter and Intramolecular Proton Transfer; A DFT Study of Tautomerism in Microsolvated and Protonated Systems

โœ Scribed by Tavakol, Hossein

Book ID
120552191
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
732 KB
Volume
117
Category
Article
ISSN
1089-5639

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๐Ÿ“œ SIMILAR VOLUMES

Kinetic and thermodynamic study of inter
Kinetic and thermodynamic study of inter- and intramolecular proton transfer in Nโ€ฒ-acetyl formohydrazide tautomers
โœ Hossein Tavakol ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 313 KB

## Abstract Nine tautomers and eleven possible tautomeric interconversions of __N__โ€ฒโ€acetyl formohydrazide have been studied at B3LYP/6โ€311++G\*\* level of theory. From these calculations, optimized geometries, molecular parameters, IR frequencies, NMR chemical shifts, and energetic results are obt

A comparative AM1 and ab initio study of
A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds
โœ Uko Maran; Mati Karelson; Alan R. Katritzky ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 513 KB

The proton-transfer barriers along the intramolecular hydrogen bond in a series of substituted salicylaldehyde anils were calculated using the AM1 SCF semiempirical method. The reliability of this method for the calculation of proton-transfer barriers was analyzed by the comparison of AM1 barriers f