New stable phosphorus ylide (p-tolyl)(3)P = CHCOC6H4 (p-CN) and its metal complexes : crystal and molecular structure, theoretical study and antibacterial investigation

A new stable phosphorus ylide (p-tolyl)(3)P = CHCOC6H4(p-CN) (Y) was synthesized and a series of novel complexes based on metalated phosphorus ylides were prepared through the reaction of (p-tolyl)(3)P = CHCOC6H4(p-CN) with mercury(II) halides, AgNO3 and Cd(NO3)(2) in equimolar ratios using MeOH or CH2Cl2 as solvent. Characterization of the obtained compounds was also performed by elemental analysis, FT-IR, H-1, P-31, and C-13 NMR techniques. The crystal structure of complex [Y -> HgCl2] was determined by X-ray diffraction method, in which the coordination of the prepared ylide occurred to the Hg center in a symmetric halide-bridged structure. The structure and nature of Hg-C bond in the aforementioned complex were studied based on DFT method using Natural bond orbital (NBO), Energy-decomposition analysis (EDA) and ETS-NOCV. The antibacterial applicability of the synthesized mercury(II) complexes was explored against five Gram-positive and four Gram-negative bacteria types. The novelty of the presented work is: (1) the synthesis of five new complexes, (2) conducting theoretical and (3) biological investigation of the prepared complexes

2-Thienylcarbonylmethylene–triphenylphosphorane ylide

In the mol­ecule of the title compound, (2-thienylcarbon­yl)(triphenyl­phospho­nio)methanide, C24H19OPS, the geometry around the P atom is nearly tetra­hedral and the O—C—C—P torsion angle is 2.80 (3)°. The thio­phene ring is twisted through an angle of 4.33 (4)° with respect to the plane of the carbonyl group. Inter- and intra­molecular hydrogen bonds and C—H⋯π inter­actions are present in the crystal structure

Spectral, crystallographic, theoretical and antibacterial studies of palladium(II)/platinum(II) complexes with unsymmetric diphosphine ylides

The reaction of alpha-keto-stabilized diphosphine ylides [Ph2P(CH2)(n)PPh2C(H)C(O)C6H4-p-CN] (n = 1 (Y-1); n = 2 (Y-2)) with dibromo(1,5-cyclooctadiene) palladium(II)/platinum(II) complexes, [Pd/PtBr2(cod)], in equimolar ratio gave the new cyclometalated Pd(II) and Pt(II) complexes [Br2Pd(kappa(2)-Y-1)] (1), [Br2Pt(kappa(2)-Y-1)] (2), [Br2Pd(kappa(2)-Y-2)] (3) and [Br2Pt(kappa(2)-Y-2)] (4). These compounds were screened in a search for novel antibacterial agents and characterized successfully using Fourier transfer infrared and NMR (H-1, C-13 and P-31) spectroscopic methods. Also, the structures of complexes 1 and 2 were characterized using X-ray crystallography. The results showed that the P,C-chelated complexes 1 and 2 have structures consisting of five-membered rings, while 3 and 4 have six-membered rings, formed by coordination of the ligand through the phosphine group and the ylidic carbon atom to the metal centre. Also, a theoretical study of the structures of complexes 1-4 was conducted at the BP86/def2-SVP level of theory. The nature of metal-ligand bonds in the complexes was investigated using energy decomposition analyses (EDA) and extended transition state combined with natural orbitals for chemical valence analyses. The results of EDA confirmed that the main portions of Delta E-int, about 57-58%, in the complexes are allocated to Delta E-elstat

Triphenylene based metal-pyridine cages

C3-symmetric pyridine containing tris-benzyl-O-substituted hexahydroxytriphenylene derivatives were prepared and used in combination with square-planar Pd(II) and Pt(II) complexes for the self-assembly of molecular cages in solution. The formation of a trigonal bipyramid M3L2 cage was demonstrated by multinuclear NMR analyses and pseudo 2D DOSY experiments and supported by semi-empirical calculation