A combined X-ray crystallography and theoretical study of PPh₂CH₂SPh and PPh₂C₆H₄SMe ligands

Abstract

The solid-state structures of compounds PPh₂CH₂SPh (1) and PPh₂C₆H₄SMe (2) were determined by single crystal X-ray diffraction. Experimental results on the molecular structures of compounds 1 and 2 were supported by Hirshfeld surface analysis and Density Functional Theory (DFT). The computed values calculated at DFT level using B3LYP function with 6-311++G (3df, 3pd) (P, S) and 6-31G* (C, H) basis sets are in good agreement with the experimental results.

Graphical Abstract

Keywords:

• Crystal structure
• phosphine ligand
• sulfur ligand
• Hirshfeld surface analysis

Additional information

Funding

This work was supported by the Universiti Sains Malaysia under Research University Grant 1001/PJJAUH/8011002.