The Impact of Perfluoroalkyl Groups on Phosphane Basicity

Pikma, Marta-Lisette; Trummal, Aleksander; Leito, Ivo; Kütt, Agnes
NameSizeDescription
README.txt1.276KbREADME
COSMO_files.zip591.6KbCOSMO files
Optimized_geometries.zip46.55KbOptimized geometries in the gas phase and in solvent
Gaussian_files.zip34.02MbGaussian .log files
Exact_cone_angle_for_cation.R3.528KbR script for exact cone angle
Phosphanes_data_corrected.xlsx58.36KbCorrected excel file with calculated properties
Phosphanes_data_old_version.xlsx50.57KbOld version of excel file with calculated properties
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Date
2025
URI
https://datadoi.ee/handle/33/670
https://doi.org/10.23673/re-508
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Abstract
The dataset for the article "The Impact of Perfluoroalkyl Groups on Phosphane Basicity" includes optimized geometries of the studied compounds, calculation output files, and an Excel file containing the calculated properties.
Keyword
Phosphanes; Perfluoroalkyl group; Basicity; COSMO-RS; DFT calculations; SMD model
Item type
info:eu-repo/semantics/dataset
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info:eu-repo/semantics/openAccess
Except where otherwise noted, this item's license is described as info:eu-repo/semantics/openAccess