ChemInform Abstract: The Acidity of Chloro-Substituted Benzenes: A Comparison of Gas Phase, ab initio, and Kinetic Data.

ChemInform ◽  
2010 ◽  
Vol 33 (5) ◽  
pp. no-no
Author(s):  
Manfred Schlosser ◽  
Elena Marzi ◽  
Fabrice Cottet ◽  
Heinz H. Bueker ◽  
Nico M. M. Nibbering
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Kinetic Data ◽  
Substituted Benzenes

The Acidity of Chloro-Substituted Benzenes: A Comparison of Gas Phase, Ab Initio, and Kinetic Data

2001 ◽  
Vol 7 (16) ◽  
pp. 3511 ◽  
Author(s):  
Manfred Schlosser ◽  
Elena Marzi ◽  
Fabrice Cottet ◽  
Heinz H. Büker ◽  
Nico M. M. Nibbering
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Kinetic Data ◽  
Substituted Benzenes

Reesterification of ethyl acetate by propanol catalysed by glycidyl methacrylate copolymers containing sulphonic acid groups

1981 ◽  
Vol 46 (8) ◽  
pp. 1941-1946 ◽  
Author(s):  
Karel Setínek
Keyword(s):  
Liquid Phase ◽  
Ethyl Acetate ◽  
Kinetic Study ◽  
Gas Phase ◽  
Nonlinear Regression ◽  
Kinetic Data ◽  
Glycidyl Methacrylate ◽  
Kinetic Equations ◽  
Methacrylate Copolymers ◽  
Styrene Divinylbenzene

A series of differently crosslinked macroporous 2,3-epoxypropyl methacrylate-ethylenedimethacrylate copolymers with chemically bonded propylsulphonic acid groups were used as catalysts for the kinetic study of reesterification of ethyl acetate by n-propanol in the liquid phase at 52 °C and in the gas phase at 90 °C. Analysis of kinetic data by the method of nonlinear regression for a series of equations of the Langmuir-Hinshelwood type showed that kinetic equations which describe best the course of the reaction are the same as for the earlier studied sulphonated macroporous styrene-divinylbenzene copolymers. Compared types of catalysts differ, however, in the dependence of their activity on the degree of crosslinking of the copolymer used.

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

Ab initio calculation of the thermochemical data on the H3O++H2O=H5O+2 gas‐phase clustering

1984 ◽  
Vol 80 (4) ◽  
pp. 1576-1578 ◽  
Author(s):  
Shinichi Yamabe ◽  
Tsutomu Minato ◽  
Kimihiko Hirao
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Calculation ◽  
Thermochemical Data
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