Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color Switching.

Vapochromic crystals of Ni(II)-quinonoid complexes were theoretically investigated using density functional theory (DFT) calculations. Kato et al. previously reported that the purple crystals of a four-coordinate Ni(II)-quinonoid complex () exhibited vapochromic characteristics upon exposure to methanol gas, resulting in orange crystals of the six-coordinate methanol-bound complex () [, , 2345-2349].

Dataset of polyoxometalate-assisted -heterocyclic carbene gold(I) complexes.

The present paper is the Supplemental materials for our original paper entitled "highly active, homogeneous catalysis by polyoxometalate-assisted -heterocyclic carbene gold(I) complexes for hydration of diphenylacetylene. The present article refers to the preparations of several monomeric, -heterocyclic (NHC) carbene/carboxylate (-pyrrld)/gold(I) complexes, [Au(-pyrrld)(NHC)] (NHC = IMes (), BIPr (), IF (), IBu ()), which were used for homogenous catalysis of the hydration reaction of diphenylacetylene to afford deoxybenzoin. The article also includes the preparations of the precursor complexes, [AuCl(NHC)] (NHC = IPr, IMes, BIPr, IF, IBu), and novel X-ray crystallography of the separately prepared [Au(IPr)(HO)][α-PWO]·7EtO (), summary of crystal data of (), and selected bond distances (Å) and angles (deg) of ().

Syntheses, Structures, and Antimicrobial Activities of Gold(I)- and Copper(I)- N-Heterocyclic Carbene (NHC) Complexes Derived from Basket-Shaped Dinuclear Ag(I)-NHC Complex.

Novel dinuclear gold(I)- and copper(I)- N-heterocyclic carbene (NHC, L-1a) complexes [M(L-1a)](PF) (M = Au (Au-1·PF) and M = Cu (Cu-1·PF)) were synthesized by transmetalation of the dinuclear silver(I)-NHC complex [Ag(L-1a)](PF) (Ag-1·PF) with [AuCl(MeS)] or CuI in over 70% yield. These NHC complexes were characterized by CHN elemental analysis, Fourier transform infrared spectroscopy, thermogravimetry/differential thermal analysis, and solution (H and C) NMR spectroscopy. X-ray crystallography revealed that Au-1·PF and Cu-1·PF are dinuclear molecules consisting of two linear intramolecular C-M-C bonds (M = Au and Cu), one M···M interaction, and two metal atoms arranged in a T-shaped geometry; their molecular structures are very similar to the basket-shaped cage structure of the parent complex Ag-1·PF.

Polyoxometalate-Assisted, One-Pot Synthesis of a Pentakis[(triphenylphosphane)gold]ammonium(2+) Cation Containing Regular Trigonal-Bipyramidal Geometries of Five Bonds to Nitrogen.

Novel intercluster compounds consisting of pentakis[(triphenylphosphane)gold]ammonium(2+) cation (1) and Keggin polyoxometalate (POM) anions, i.e., {[Au(PPh)](μ-N)}[α-PMO] (1-PW for M = W; 1-PMo for M = Mo), were synthesized in 30-36% yield by one-pot reaction of the protonic acid form of the Keggin POMs, H[α-PMO]·nHO (n = 13 for M = W; n = 15 for M = Mo) with monomeric (triphenylphosphane)gold(I) carboxylate [Au(RS-pyrrld)(PPh)] [RS-Hpyrrld = (RS)-2-pyrrolidone-5-carboxylic acid] in the presence of aqueous NH at a molar ratio of 2:15:x (x = 3 for 1-PW; x = 7.

Synthesis and Molecular Structure of a Novel Compound Containing a Carbonate-Bridged Hexacalcium Cluster Cation Assembled on a Trimeric Trititanium(IV)-Substituted Wells-Dawson Polyoxometalate.

A novel compound containing a hexacalcium cluster cation, one carbonate anion, and one calcium cation assembled on a trimeric trititanium(IV)-substituted Wells-Dawson polyoxometalate (POM), [{Ca(CO)(μ-OH)(OH)}(PWTiO)Ca(OH)] (CaTiTrimer), was obtained as the NaCa salt (NaCa-CaTiTrimer) by the reaction of calcium chloride with the monomeric trititanium(IV)-substituted Wells-Dawson POM species "[PWTiO(OH)]" (TiMonomer). TiMonomer was generated in situ under basic conditions from the separately prepared tetrameric species with bridging Ti(OH) groups and an encapsulated Cl ion, [{PWTiO(OH)}{μ-Ti(HO)}Cl] (TiTetramer). The NaCa salt of CaTiTrimer was characterized by complete elemental analysis, thermogravimetric (TG) and differential thermal analyses (DTA), FTIR, single-crystal X-ray structure analysis, and solution W and P NMR spectroscopy.