Reaction kinetics simulator for symmetrical and non-symmetrical 1,3-diol epimerization
Publication Date
July 6, 2026
Creators
Phipps, Robert
University of Cambridge
Description
This resource contains a web-based time-course simulator for modeling the kinetics of symmetrical and non-symmetrical 1,3-diol epimerization. The software allows users to explore concentration profiles as a function of time by varying rate constants and initial concentrations for simplified kinetic schemes. Two model implementations are included: a symmetrical three-stereoisomer model with four HAA abstraction rate constants, and a non-symmetrical four-stereoisomer model with eight HAA abstraction rate constants. The interface includes interactive parameter controls, graphical visualization of simulated concentration profiles, and schematic reaction representations for each model. This resource is intended to support interpretation, demonstration, and exploration of epimerization kinetics in the associated research context.
Associate publ. Title
Stereoselective epimerization of 1,3-diols using a chiral hydrogen atom abstraction catalyst
Subjects (LCSH)
Subjects (JACS)
Subjects (LC)
Divisions
Data type
Software
Data collection method
Other
Legal and ethical issues
None
Resource languages
English (UK)
Publisher
University of Nottingham
Date Issued
July 6, 2026
Except where otherwise noted, this item's license is described as
File(s)![Thumbnail Image]()
Name
KineticSimulator.zip
Size
245.44 KB
Format
Unknown
Checksum (MD5)
c556cb23b3fb6eec21df2d96cb5b4399