Title: Structure-property-reactivity studies on dithiaphospholes - data

Citation
Melen R, Ould D (2019). Structure-property-reactivity studies on dithiaphospholes - data. Cardiff University. https://doi.org/10.17035/d.2019.0084454664

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2019

Coverage start date: 01/10/2017

Coverage end date: 20/09/2019

Data format: .pdf, .png, .cif,

Software Required: MNOVA, Adobe, mercury

Estimated total storage size of dataset: Less than 1 gigabyte

DOI : 10.17035/d.2019.0084454664

DOI URL: http://doi.org/10.17035/d.2019.0084454664

Description

The reaction of either toluene-3,4-dithiol or benzene dithiol with phosphorus(III) trihalides generate the corresponding benzo-fused 1,3,2-dithiaphospholes, RC6H3S2PX (R = Me (1), R = H (2); X = Cl, Br, I). The P-chloro-dithiaphospholes undergo: (a) halogen abstraction reactions with Lewis acids forming phosphenium cations; (b) substitution with LiHMDS base and; (c) reduction chemistry with sodium metal to generate the P-P -bonded dimer, (RC6H3S2P)2. Reduction catalysis of aldehydes with pinacolborane using dithiaphospholes is compared with their dioxaphosphole and diazaphosphole counterparts as precatalysts, revealing interesting differences in the reactivity of this series of compound.

Date included includes the synthesis of compounds and structure characterisation including NMR, X-ray and DFT calculations.

Research results based upon these data are published at http://doi.org/10.1039/C9DT03577J