𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio investigation of the decomposition of trifluoromethanol into carbonyl fluoride and hydrogen fluoride

✍ Scribed by J.S. Francisco

Book ID
103032907
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
354 KB
Volume
218
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio calculations have been used to examine the energetics for the decomposition pathway CFsOH-CFsO+HF.

The heat of reaction is predicted to be 7.8 f 2 kcal mol-' and the zero-point adjusted potential energy barrier is 45.1 f 2 kcal mol-r at the QCISD (T ) /6-3 11 G( 2df, 2p) //MP2/6-3 11 G ( 2d, 2p) level of theory. The atmospheric implications of this result are discussed.

πŸ“œ SIMILAR VOLUMES

Ab Initio Molecular Dynamics Simulation
Ab Initio Molecular Dynamics Simulation of a Water–Hydrogen Fluoride Equimolar Mixture
✍ Christian Simon; Michael L. Klein πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 125 KB πŸ‘ 2 views

## Abstract __Hydrogen fluoride and water can be mixed in any proportion. The resulting solutions have unique acidic properties. In particular, hydrogen fluoride undergoes a weak‐to‐strong acidity transition with increasing concentration of HF. To supplement the knowledge already obtained on dilute

Ab initio study of substituent effect on
Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes
✍ Miquel SolΓ ; AgustΓ­ LledΓ³s; Miquel Duran; Juan BertrΓ‘n; Oscar N. Ventura πŸ“‚ Article πŸ“… 1990 πŸ› John Wiley and Sons 🌐 English βš– 1009 KB

An ab initio 3-21G study of the direct addition of HF to C2H,F(4-,,, with n = 0 to 4, has been performed to investigate the effect of the substituent on the reaction. Geometry optimization of all charge-transfer complexes and transition states has been done. Standard analysis of activation energies