X-ray crystal structure, Hirshfeld surface analysis and DFT computations of a γ-hydroxyphosphine oxide derivative [(4‑hydroxy‑2-methylpentan-2-yl)diphenylphosphine oxide

Abstract

Abstract The structure of a γ-hydroxyphosphine oxide derivative [(4‑hydroxy‑2-methylpentan-2-yl)diphenylphosphine oxide, C18H23O2P (1)], was studied by using various spectroscopic tools including IR, NMR (1H, 31P, 13C) spectroscopy and the mass spectrometry and single crystal X-ray diffraction. The title compound was found to crystallize in three different ways, depending on the absolute configuration at the C2 carbon (R, S or racemate). The Hirshfeld surface, curvedness, shape index and 2D-fingerprint plots of the title compound were used to evaluate various intermolecular interactions within the crystal structure. The theoretically optimized geometry has been computed using density functional theory (DFT) calculations, and HOMO-LUMO analyses have been carried out.