This project deals with the investigation of side reactions in complex reaction systems using NMR spectroscopy. The focus is on reaction systems that are heterogeneously catalyzed or have autocatalytic properties.

The aim is to structurally identify by-products and side reactions and to record their formation over time. Molecular structures, reaction kinetic parameters, possible reaction mechanisms and chemical equilibria are investigated for this purpose.

NMR spectroscopy is suitable for this as it enables detailed analysis of reaction mixtures and can often be used without complex sample preparation. Depending on the problem, high-resolution high-field NMR methods or benchtop NMR systems are used. Benchtop NMR systems enable online analysis in particular, with which reaction processes can be tracked with time resolution.

In this way, a better understanding of complex reaction networks can be achieved. The knowledge gained can help to evaluate and optimize chemical processes in a more targeted manner.

Project Description

This project, part of the VIVET innovation community, aims to establish an integrated approach for the development of energy- and resource-efficient chemical syntheses. The goal is to provide methodologies and technologies for evidence-based, model-driven chemical process development. These methodologies will be tested using two model systems – the synthesis of benzimidazoles and naphthohydroquinones – to enable environmentally friendly production routes. Comprehensive knowledge of the underlying physicochemical processes and their reliable representation through mathematical models is crucial for the efficient and sustainable operation of these syntheses. To support this, a differential recycle reactor has been developed at LRF, which enables kinetic studies under well-defined thermal, chemical, and fluid dynamic conditions.

Project Partners

The EnaChem project is carried out in close collaboration with the University of Applied Sciences Mannheim (TH Mannheim). While LRF investigates the reduction pathways of the syntheses, TH Mannheim focuses on the corresponding oxidation.

The industrial partners within the VIVET innovation community are diverse and span various sectors. In addition to partners from the chemical and pharmaceutical industries, such as BASF, Merck, and Roche, companies from the field of measurement and control technology – including IPS and HiTec Zang – are also part of the community. Other organizations and associations, such as the IHK Rhein-Neckar and the Smart Industries network, complete the consortium.

Key Elements of the Project

• Design and construction of a universally applicable screening apparatus for hydrogenation reactions
• Systematic screening of catalysts and solvents
• Development and calibration of a quantitative analytical method
• Execution of kinetic studies in a differential recycle reactor
• Investigation of various hydrogenation syntheses
• Development of a kinetic model
• Model-based scale-up of the reaction
• Knowledge transfer and communication with the industrial partners involved