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ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model
Jalal Z A Laloo1, Nandini Savoo1, Nassirah Laloo2
1Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit 80837, Mauritius.
Journal of Computational Chemistry
|August 26, 2018
Summary
The distortion/interaction-activation strain model (D/I-ASM) uses ExcelAutomat 1.3 for automated fragment analysis. This computational chemistry tool enhances the study of structure-reactivity relationships in chemical reactions.
Area of Science:
- Computational chemistry
- Quantum chemistry
- Chemical reactivity
Background:
- The distortion/interaction-activation strain model (D/I-ASM) is a fragment analysis method used to investigate structure-reactivity relationships.
- Analyzing reaction profiles computationally requires processing numerous input and output files from quantum chemistry software.
Purpose of the Study:
- To develop and validate new routines within the ExcelAutomat tool to automate the processing of files for D/I-ASM.
- To enhance the efficiency and accessibility of applying D/I-ASM in computational studies of chemical reactions.
Main Methods:
- The study applied the D/I-ASM method, generating input files for reaction profiles and processing output files.
- New Visual Basic for Application routines were developed and integrated into ExcelAutomat 1.3.
- The updated ExcelAutomat 1.3 tool was tested on various reaction types, including bimolecular nucleophilic substitution, cycloaddition, and barrierless reactions.
Main Results:
- Successful implementation of new routines in ExcelAutomat 1.3 specifically for D/I-ASM.
- Demonstrated compatibility of the automated fragment analysis tool with both Microsoft Excel and LibreOffice Calc.
- Verified the tool's ability to process files generated by Gaussian and GAMESS-US quantum chemistry packages.
Conclusions:
- ExcelAutomat 1.3 provides an automated and extensible framework for applying the D/I-ASM method.
- The automation significantly facilitates the study of structure-reactivity relationships in diverse chemical reactions.
- This advancement improves the workflow for computational chemists utilizing fragment analysis techniques.
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