𝔖 Bobbio Scriptorium
✦   LIBER   ✦

DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water

✍ Scribed by Ying Xue; Chan Kyung Kim; Yong Guo; Dai Qian Xie; Guo Sen Yan

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
553 KB
Volume
26
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2‐amino‐2‐oxazoline, 2‐amino‐2‐thiazoline, and 2‐amino‐2‐imidazoline in the gas phase and in water. Two reaction pathways were considered: the direct and water‐assisted transfers. The optimized structures and thermodynamic properties of stationary points for the title reaction system in the gas phase were calculated at the B3LYP/6‐311+G(d, p) level of theory. The potential energy profiles along the minimum energy path in the gas phase and in water were obtained. The study of the solvent effect of water on the proton transfer of 2‐amino‐2‐oxozoline, 2‐amino‐2‐thiazoline, and 2‐amino‐2‐imidazoline indicates that water as a solvent is favorable for the water‐assisted process and slows down the rate of the direct transfer pathway. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 994–1005, 2005

📜 SIMILAR VOLUMES

A Monte Carlo simulation of free energy
A Monte Carlo simulation of free energy relationships for the electron transfer reaction between Fe+ and Fe2+ in water
✍ Angels González-Lafont; José M. Lluch; Antonio Oliva; Juan Bertrán 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 555 KB

A free energy barrier AF+ = 174.2 kJ/mol for the self-exchange electron transfer reaction model Fe+/Fe2+ in water has been calculated by combining Monte Carlo simulations and the statistical perturbation theory. We have shown that, even for those electron transfer reactions that present a very high

Electrochemical studies on the effect of
Electrochemical studies on the effect of (2E)-3-amino-2-phenylazo-but-2-enenitrile and its derivative on the behaviour of copper in nitric acid
✍ S.A. Abd El-Maksoud; H.H. Hassan 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 German ⚖ 241 KB 👁 1 views

## Abstract The objective of this work is to provide additional insight on the influence of (2E)‐3‐amino‐2‐phenylazo‐but‐2‐enenitrile and its derivative as corrosion inhibitors for copper in 0.5 M HNO~3~. Electrochemical techniques (potentiodynamic polarization, polarization resistance and impedanc

ChemInform Abstract: Biochemical Studies
ChemInform Abstract: Biochemical Studies on Nitrogen Compounds of Fungi. Part 25. (2R)-2-Amino-6-hydroxy-4-hexynoic Acid, and Related Amino Acids in the Fruiting Bodies of Amanita miculifera.
✍ S.-I. HATANAKA; Y. NIIMURA; K. TAKISHIMA; J. SUGIYAMA 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 27 KB 👁 2 views

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable v