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Lecture of Prof. J. Gasteiger


The Simulation of Chemical Reactions
Reactors, Phases, and Kinetic Modes

Chemical Reactions - Problems and Solutions

Combinatorial Chemistry

Organic Reactions

Reaction Prediction with EROS7

Structure of an EROS Rule File

Structure of a Reaction Rule

Examples for Hydrolysis Reactions

Reaction Generators of EROS7

General Reaction Schemes

Chemical Reactivity

Reactivity of Bonds

Effects Influencing Chemical Reactivity

Calculation of Chemical Effects

Base Catalyzed Hydrolysis

Reactors and Phases

Reaction Mode

Kinetics: Integration of Differential Equations

Bromination of Phenol

Bromination of Phenol: Reactivity Evaluation

Bromination of Phenol: Product Development

Pharmacokinetics

Regular Uptake of a Drug

Pharmacokinetics

Irregular Uptake of a Drug

Degradation Reactions of s-Triazines in Soil

Degradation Reactions of s-Triazines in Soil

Half-Lifes of Triazines in Soil

Estimated First Order Rate Constants
for Reductive Dealkylation

Reaction Prediction

Simulated Degradation of Atrazine in Soil

Reaction Schemes for Mass Spectra Simulation

Mass Spectrum Simulated by EROS7

Combination of Reactors

Acetal-Formation

Acetal Synthesis:
Mass Spectra of Starting Materials

Acetal Synthesis:
Mass Spectra of Products

Structure Assigned by Mass Spectra Simulation

Solid Phase Synthesis of 1,4-Benzodiazepines
Ellman

Solid Phase Synthesis of 1,4-Benzodiazepines

1,4-Benzodiazepin-Synthesis:
Starting Materials

1,4-Benzodiazepin-Synthesis (Ellman)

EROS - Summary

Acknowledgements

Further Information