Quantum chemical investigation on the reaction mechanism of tertiary phosphines with unsaturated carboxylic acids: An insight into kinetic data

2012 ◽  
Vol 113 (8) ◽  
pp. 1086-1094 ◽  
Author(s):  
Alexey V. Salin ◽  
Roza M. Aminova ◽  
Vladimir I. Galkin
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Kinetic Data ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
Tertiary Phosphines ◽  
Unsaturated Carboxylic Acids ◽  
Insight Into

Quantum-Chemical Investigation of Reaction Mechanism of 2-R-4-Oxo-5,6-Benzo-1,3,2-Dioxaphosphorinanes with Chloral and Fluoral

1999 ◽  
Vol 147 (1) ◽  
pp. 265-265 ◽  
Author(s):  
Roza M. Aminova ◽  
Grigory A. Shamov ◽  
Vladimir B. Mushkin ◽  
Vladimir F. Mironov ◽  
Alexander I. Konovalov ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation

The ozone–acetylene reaction: concerted or non-concerted reaction mechanism? A quantum chemical investigation

2001 ◽  
Vol 347 (1-3) ◽  
pp. 268-276 ◽  
Author(s):  
Dieter Cremer ◽  
Elfi Kraka ◽  
Ramon Crehuet ◽  
Josep Anglada ◽  
Jürgen Gräfenstein
Keyword(s):  
Reaction Mechanism ◽  
Quantum Chemical ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation ◽  
Concerted Reaction

Hydrogenation of CO2 to methanol by the diphosphine–ruthenium(ii) cationic complex: a DFT investigation to shed light on the decisive role of carboxylic acids as promoters

2021 ◽  
Author(s):  
Valeria Butera ◽  
Hermann Detz
Keyword(s):  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Decisive Role ◽  
Chemical Investigation ◽  
Cationic Complex ◽  
Quantum Chemical Investigation ◽  
Hydrogenation Of Co2 ◽  
Shed Light

We present a quantum-chemical investigation of the CO2 hydrogenation to methanol catalyzed by the recently proposed diphosphine–ruthenium(ii) cationic complex, Ru2, in presence of carboxylic acids.

Perturbation theory of substituent effect. Importance of the field effect in transmission of the substituent effect

1980 ◽  
Vol 45 (6) ◽  
pp. 1655-1661 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Perturbation Theory ◽  
Carboxylic Acids ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Field Effect ◽  
Adequate Description ◽  
Meta Position ◽  
Unsaturated Carboxylic Acids

Various quantum chemical approaches to the problem of transmission of the substituent effect were compared. It was shown that inclusion of the electronic repulsion (field effect) was necessary to give a true picture of differences in ρ constants for reactions of the cis and trans isomers of substituted unsaturated carboxylic acids; the same holds for an adequate description of transmission of the substituent effect from the meta position on a given skeleton.

Sign in / Sign up

Export Citation Format

Share Document