PPh2CH2SPh和PPh2C6H4SMe配体的x射线晶体学和理论研究

Phosphorus Sulfur and Silicon and The Related Elements Pub Date : 2020-05-03 DOI:10.1080/10426507.2019.1700415

Siti Syaida Sirat, Hafiz Malik Hussien Abdelnasir, O. Shawkataly

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引用次数: 1

摘要

用单晶x射线衍射法测定了化合物PPh2CH2SPh(1)和PPh2C6H4SMe(2)的固态结构。化合物1和2的分子结构得到了Hirshfeld表面分析和密度泛函理论(DFT)的支持。用B3LYP函数在DFT水平上以6-311++G (3df, 3pd) (P, S)和6-31G* (C, H)基集计算得到的计算值与实验结果吻合较好。图形抽象

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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

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Phosphorus Sulfur and Silicon and The Related Elements

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