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

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journal contribution
posted on 2019-12-11, 09:57 authored by Siti Syaida Sirat, Hafiz Malik Hussien Abdelnasir, Omar bin Shawkataly

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.

Funding

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

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