![]() ![]() To tackle this problem, we have extended the Activation Strain model from a single-point analysis of the TS to an analysis along the reaction coordinate ζ: It is therefore unsatisfactory to view the decomposition solely at the TS-geometry. However, a problem is that the position of the TS along the reaction coordinate ( ζ = ζ TS) has a large effect on the magnitude of ∆ E ≠ strain = ∆ E ≠ strain( ζ TS) and ∆ E ≠ int = ∆ E ≠ int( ζ TS). The TS interaction ∆ E ≠ int is the actual interaction energy between the deformed reactants in the transition state. The activation strain ∆ E ≠ strain is the strain energy associated with deforming the reactants from their equilibrium geometry to the geometry they acquire in the activated complex. In this model, the activation energy ∆ E ≠ is decomposed into the activation strain ∆ E ≠ strain and the TS interaction ∆ E ≠ int: Our group has used the Activation Strain model of chemical reactivity to gain insight into various fundamental chemical reactions such as S N(2) reactions and oxidative insertion/reductive elimination. A short description of the activation strain model and the energy decomposition analysis with ADF is given below.Įxtended Activation Strain Model & Energy Decomposition Analysis Such a PES can be constructed by PyFrag or can be taking from the output of for example Intrinisc Reaction Coordinate calculations. Moreover, PyFrag facilitates an easy scan and analysis of any given (possibly multidimensional) potential energy surface. PyFrag serves as a valuable tool for this kind of research. Bickelhaupt has focused on explaining chemical reactivity by means of the 'Extended Activation Strain' model. So far it has been mainly used for research in the subgroup of Prof. Wolters at the Theoretical Chemistry department at the Vrije Universiteit in Amsterdam. PyFrag is written by Willem-Jan van Zeist and is under development by Lando P. The Python source can be found in the download section. PyFrag enables user-friendly and routine explorations and analyses of one- or multidimensional potential energy surfaces with the Amsterdam Density Functional (ADF) package. The program PyFrag has been released and is available for download. ![]()
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