𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Kinetic and thermodynamic study of inter- and intramolecular proton transfer in N′-acetyl formohydrazide tautomers

✍ Scribed by Hossein Tavakol

Book ID
104577019
Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
313 KB
Volume
111
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Nine tautomers and eleven possible tautomeric interconversions of N′‐acetyl formohydrazide have been studied at B3LYP/6‐311++G** level of theory. From these calculations, optimized geometries, molecular parameters, IR frequencies, NMR chemical shifts, and energetic results are obtained. In all tautomers except tautomers 4, E isomer is more stable than Z isomer. Energetic data were used to calculate the energy barriers of tautomeric interconversions and very high energy barriers were obtained for all tautomeric interconversions. Moreover, study of solvent effects on relative stabilities of tautomers and transition states showed that they are similar to those in the gas phase. In addition, intermolecular proton transfer with the assistance of one to three water molecules has been studied and the results showed that activation barriers in water‐assisted tautomerism are in general lower than those in the gas phase. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

📜 SIMILAR VOLUMES

15N NMR study of proton localization and
15N NMR study of proton localization and proton transfer thermodynamics and kinetics in polycrystalline porphycene
✍ Uwe Langer; Christof Hoelger; Bernd Wehrle; Lidia Latanowicz; Emanuel Vogel; Han 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

Using high-resolution solid-state 15 N cross-polarization magic angle spinning NMR techniques, the proton transfer thermodynamics and dynamics and the proton locations in polycrystalline 15 N-labeled porphycene were studied. Whereas at room temperature only a single 15 N resonance is observed, indic

Intramolecular proton transfer in monohy
Intramolecular proton transfer in monohydrated tautomers of cytosine: An ab initio post-Hartree–Fock study
✍ Leonid Gorb; Jerzy Leszczynski 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 285 KB 👁 2 views

The results of an ab initio post-Hartree᎐Fock study of the molecular structures, relative stabilities, and mechanisms of intermolecular proton transfer in isolated and monohydrated cytosine complexes are reported. The geometries of the local minima and transition states were optimized without symmet

DFT and MP2 study of isomery scheme in F
DFT and MP2 study of isomery scheme in Formazan and intermolecular and intramolecular proton transfer between its tautomers
✍ Hossein Tavakol 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 541 KB

## Abstract DFT and Moller Plesset (MP2) calculations were applied to study of isomery scheme in formazan. Formazan that can be presented by three tautomers and eight isomers has various applications in dyes, complexes, and biochemistry. The structures of its isomers and related transition states w