gpss_a_1700415_sm5104.docx (2.66 MB)
A combined X-ray crystallography and theoretical study of PPh2CH2SPh and PPh2C6H4SMe ligands
journal contribution
posted on 2019-12-11, 09:57 authored by Siti Syaida Sirat, Hafiz Malik Hussien Abdelnasir, Omar bin ShawkatalyThe 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.