Topological aspects of chemical reactivity

1984 ◽  
Vol 49 (2) ◽  
pp. 455-473 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Group Theory ◽  
Quantum Chemical Calculations ◽  
Chemical Reactions ◽  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Simple Formalism

A simple formalism is proposed allowing to characterise the nature of chemical reactions. In comparison with existing techniques the presented method does not require to perform either quantum chemical calculations or to use the group theory. This makes the method convenient not only for pedagogical purposes but also as a routine tool for organic chemists.

scholarly journals How Can Quantum Chemical Calculations Contribute to the Elucidation of Chemical Reactions? Some Theory and Examples.

1993 ◽  
Vol 47 ◽  
pp. 629-648 ◽  
Author(s):  
Per N. Skancke ◽  
Jytte Jørgensen ◽  
Lise Leonardsen ◽  
Lars-Inge Larsson ◽  
Harri Lönnberg ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Chemical Reactions ◽  
Quantum Chemical

Topological aspects of chemical reactivity. Valency changes in the course of chemical reactions

1987 ◽  
Vol 52 (11) ◽  
pp. 2603-2612 ◽  
Author(s):  
Robert Ponec
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Chemical Reactivity ◽  
Topological Analysis ◽  
Topological Description

The Jug and Gopinathan approach to the use of valency changes for the characterization of chemical reactions is generalized by incorporating it into the framework of the recently proposed topological description of chemical reactivity in terms of the overlap determinant method. The conclusions of the simple topological analysis agree with the results of the direct quantum chemical treatment, indicating thus that the overlap determinant method depicts correctly the principal features of the electron density reorganization occuring during the chemical reactions.

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

2020 ◽  
Author(s):  
Tsuyoshi Mita ◽  
Yu Harabuchi ◽  
Satoshi Maeda
Keyword(s):  
Quantum Chemical Calculations ◽  
Experimental Verification ◽  
Quantum Chemical ◽  
Synthesis Method ◽  
Target Product ◽  
Systematic Exploration ◽  
Hands On ◽  
Retrosynthetic Analysis ◽  
Synthetic Routes ◽  
Verification Process

The systematic exploration of synthetic pathways to afford a desired product through quantum chemical calculations remains a considerable challenge. In 2013, Maeda et al. introduced ‘quantum chemistry aided retrosynthetic analysis’ (QCaRA), which uses quantum chemical calculations to search systematically for decomposition paths of the target product and propose a synthesis method. However, until now, no new reactions suggested by QCaRA have been reported to lead to experimental discoveries. Using a difluoroglycine derivative as a target, this study investigated the ability of QCaRA to suggest various synthetic paths to the target without relying on previous data or the knowledge and experience of chemists. Furthermore, experimental verification of the seemingly most promising path led to the discovery of a synthesis method for the difluoroglycine derivative. The extent of the hands-on expertise of chemists required during the verification process was also evaluated. These insights are expected to advance the applicability of QCaRA to the discovery of viable experimental synthetic routes.

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