A conformational polymorph of Ph₃PAu[SC(OEt)=NPh] featuring an intramolecular Au···π interaction

Abstract

A conformational polymorph, form β, for Ph

[(Z)-N-(3-Fluorophenyl)-O-methylthiocarbamato-κS](triphenylphosphane-κP)gold(I): crystal structure, Hirshfeld surface analysis and computational study

“…9 indicate differences in the relative dispositions of the terminal arene rings, as reflected in the differences in the dihedral angles between the planes through the CNOS and C 6 residues, which vary by up to nearly 15 . Finally, there is an isostructural relationship between (I) and the monoclinic form of the Y = Cl compound (Yeo et al, 2016).…”

“…The observation of both forms in Ph 3 PAu[SC(OEt) NPh], i.e. with AuÁ Á ÁO (Hall & Tiekink, 1993) or AuÁ Á Á (Yeo et al, 2016), suggests the energy difference between the conformations is relatively small. In related binuclear species, DFT calculations suggest that a AuÁ Á Á interaction is about 6 kcal mol À1 more stable than a AuÁ Á ÁO contact (Yeo et al, 2015).…”

[O-Isopropyl-N-(4-nitrophenyl)thiocarbamato-κS]-(tri-4-tolylphosphine-κP)gold(I)

“…O interaction [10]. As a continuation of studies in this area [6][7][8][9][10], the structural characterization of 1 is described herein.…”

“…. π(arene) interaction [9] is over 5 kcal/mol more stable than the form featuring the intramolecular Au . .…”

“…. O interactions instead [9], a conformation achieved by a rotation about the C-S bond, as indicated by the green arrow in Scheme 1. Calculations have shown that for the crystallographically characterized conformational polymorphs of Ph 3 PAu[SC(OEt)=NPh], the form with the Au .…”