[(Z)-N-(3-Fluoro-phen-yl)-O-methyl-thio-carbamato-?S](tri-phenyl-phosphane-?P)gold(I): crystal structure, Hirshfeld surface analysis and computational study.

ABSTRACT: The title phosphanegold(I) thiol-ate, C26H22AuFNOPS or [Au(C8H7FNOS)(C18H15P)], has the AuI centre coordinated by phosphane-P [2.2494?(8)?Å] and thiol-ate-S [2.3007?(8)?Å] atoms to define a close to linear geometry [P-Au-S = 176.10?(3)°]. The thiol-ate ligand is orientated so that the meth-oxy-O atom is directed towards the Au atom, forming an Au?O close contact of 2.986?(2)?Å. In the crystal, a variety of inter-molecular contacts are discerned with fluoro-benzene-C-H?O(meth-oxy) and phenyl-C-H?F inter-actions leading to dimeric aggregates. These are assembled into a three-dimensional architecture by phenyl-C-H?S(thiol-ate) and phenyl-C-H??(fluorobenzene, phen-yl) inter-actions. Accordingly, the analysis of the calculated Hirshfeld surface shows 30.8% of all contacts are of the type C?H/H?C but this is less than the H?H contacts, at 44.9%. Other significant contributions to the surface come from H?F/F?H [8.1%], H?S/S?H [6.9%] and H?O/O?H [3.2%] contacts. Two major stabilization energies have contributions from the phenyl-C-H??(fluoro-benzene) and fluoro-benzene-C-H?C(imine) inter-actions (-37.2 kcal mol-1), and from the fluoro-benzene-C-H?F and phenyl-C-H?O inter-actions (-34.9 kcal mol-1), the latter leading to the dimeric aggregate.

SUBMITTER: Yeo CI 

PROVIDER: S-EPMC7405594 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature