Readme for the documentation of scientific data sets

Author Readme:				Ofial; Armin

Date of creation Readme:		2026-05-12
______________________________

Title of the scientific data set:	Nucleophilic reactivities of trialkylsiloxy-dienes: product analytics and kinetics of the reactions with benzhydrylium tetrafluoroborates

Version:				1.0

Contact:				Ofial, Armin; Dept. Chemistry, LMU Muenchen, Germany; ofial@lmu.de

______________________________

Author 1 of scientific data set:	Liu; Yun
Author 1 Identifier:			https://orcid.org/0000-0001-6645-496X
Author 1 Affiliation:			Dept. Chemistry, LMU Muenchen, Germany
Author 1 Contribution:			Researcher, DataCurator

Author 2 of scientific data set:	Ofial; Armin R.
Author 2 Identifier:			https://orcid.org/0000-0002-9600-2793
Author 2 Affiliation::			Dept. Chemistry, LMU Muenchen, Germany
Author 2 Contribution:			ContactPerson, ProjectLeader, DataCurator

______________________________

Project name:				Nucleophilicity of trialkylsiloxy-dienes

______________________________

Abstract:				The kinetics of trialkylsiloxy-dienes reactions with benzhydrylium ions were investigated photometrically in dichloromethane at 293.15 K (subfolder 'kinetics'). 
					Prototypical product structures were characterized by spectroscopic methods (subfolder 'analytics'). 
					Folder and file names LYxxx refer to individual experiments and are identical to those in the Supporting Information files "OpenData_SI_siloxydienes.docx/pdf".

Keywords:				kinetics, reactivity, nucleophiles, time-resolved spectroscopy

Methods for data collection: 		time-dependent photometric measurements, NMR and IR spectroscopy, HRMS measurements
______________________________

File list:				The zip file contains 
					(1) a folder 'kinetics' which contains *.txt files with absorbance vs. time data; *.exp files used for the k(obs) determination; *.pdf files with results of the k(obs) determination;
					(2) a folder 'analytics' which contains the data of the spectroscopic product characterization collected in three subfolders:
						(2a) a subfolder 'HRMS' with PDF copies of the HRMS spectra and *.raw files that contain HRMS raw data [opens with the software package FreeStyle 1.8 SP2 QF1 (from ThermoFisher Scientific, https://docs.thermofisher.com/p/desktop-software)]
						(2b) a subfolder 'IR' with PDF copies of the IR spectra and *.asc files that contain the raw data of the IR measurements.
						(2c) a subfolder 'NMR' with raw (*.zip) and evaluated (*.mnova, opens with the software package MestReNova, used version: 15.0.0-34764, from Mestrelab Research S. L.) data of the one- and two-dimensional NMR spectroscopic characterization data.			  

File formats: 				*.asc (raw data), *.raw (raw data), *.txt (raw data), *.exp (evaluated data), *.pdf (evaluated data, Supporting Information), *.docx (Supporting Information), *.mnova (evaluated data), various unspecified file formats from spectroscopic data acquisition.

______________________________

Remarks: 				Y.L. and A.R.O. thank the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - project number 530072453 (OF 120/3-1) - for financial support.