Synthesis, spectroscopic studies, X-ray crystal structure and Hirshfeld surface analysis of unprecedented symmetrical trans-α,α′-bis(diphenylphosphoryl)cycloalkanol derivatives

Add time:07/24/2019    Source:sciencedirect.com

A simple, efficient and high-yielding process has been developed for the synthesis of unprecedented symmetrical trans-α,α′-bis(diphenylphosphoryl)cycloalkanols (2a-d), through the p-toluenesulfonic acid-catalyzed reduction of trans-α,α′-bis(diphenylphosphoryl)cycloalkanones with sodium borohydride in ethanol at room temperature. The structures of the synthesized compounds were studied using various spectroscopic tools including IR, NMR (1H, 31P, 13C) spectroscopy and mass spectrometry. The molecular structure of compound (2a) was further investigated using single crystal X-ray diffraction analysis. The Hirshfeld surface, curvedness, shape index and 2D-fingerprint plots were used to evaluate various intermolecular interactions within the crystal structure. UV-Vis and HOMO-LUMO properties of compound (2a) were also investigated.

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