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Dioxidobis(2-oxo-1,2-dihydropyridin-3-olato)-molybdenum(VI).

ABSTRACT: In the title compound, [Mo(C(5)H(4)NO(2))(2)O(2)], the Mo(VI) atom exhibits a distorted octa-hedral coordination geometry formed by two terminal oxo ligands and two monoanionic O,O-bidentate pyridinone ligands. The two terminal oxo ligands lie in a cis arrangement, the ketonic O atoms of the pyridinone ligands are coordinated trans to the oxo ligands and the deprotonated hydroxyl O atoms are located trans to each other. The crystal structure contains inter-molecular N-H⋯O hydrogen bonds, C-H⋯O contacts and face-to-face π-π stacking inter-actions with an inter-planar separation of 3.25 (1) Å.

SUBMITTER: Trivedi M

PROVIDER: S-EPMC2960932 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Dioxidobis{2-[(E)-p-tolyl-imino-meth-yl]phenolato}molybdenum(VI).

Project description:The asymmetric unit of the title compound, [Mo(C(14)H(12)NO)(2)O(2)], comprises half of the complex with the full mol-ecule generated by the application of twofold symmetry. The Mo(VI) atom is surrounded by two oxide O atoms and the two sets of N,O-donor atoms of the bidentate Schiff base ligands. The resulting N(2)O(4) donor set defines a distorted octa-hedral coordination geometry. Inter-molecular C-H⋯O contacts link mol-ecules into chains along the b axis. The crystal structure is further stabilized by inter-molecular π-π inter-actions [ring centroid-centroid distance = 3.724 (6) Å].

| S-EPMC3008093 | biostudies-literature

Aqua-bis(2,3-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-olato)nickel(II).

Project description:In the crystal structure of the mononuclear title complex, [Ni(C(10)H(9)N(2)O(2))(2)(H(2)O)], the Ni(II) ion is five-coordinated in a distorted square-pyramidal geometry by two N atoms and two O atoms from 2,3-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-olate ligands and one O atom from a water mol-ecule. O-H?O hydrogen bonds between the coordinated water mol-ecule and the ligand connect adjacent mol-ecules, forming a ribbon parallel to the b axis.

| S-EPMC2980000 | biostudies-literature

Aqua-dioxidobis(pentane-2,4-dionato)uranium(VI) pyrazine solvate.

Project description:The asymmetric unit of the title compound, [U(C(5)H(7)O(2))(2)O(2)(H(2)O)]·C(4)H(4)N(2), contains one [UO(2)(acac)(2)(H(2)O)] (where acac is acetyl-acetonate) and two half-mol-ecules of pyrazine. It exhibits a UO(7) penta-gonal-bipyramidal coordination geometry about the U(VI) atom, involving two bidentate acetyl-acetonate ions and one water mol-ecule. The N atoms of the pyrazine mol-ecules are not coordinated to the U(VI) atom, and are connected with the aqua O atom by hydrogen bonds. This results in a zigzag chain arrangement along the [10] direction.

| S-EPMC2961248 | biostudies-literature

Olefin Metathesis Catalysts Generated In Situ from Molybdenum(VI)-Oxo Complexes by Tuning Pendant Ligands.

Project description:Tailored molybdenum(VI)-oxo complexes of the form MoOCl2 (OR)2 (OEt2 ) catalyse olefin metathesis upon reaction with an organosilicon reducing agent at 70 °C, in the presence of olefins. While this reactivity parallels what has recently been observed for the corresponding classical heterogeneous catalysts based on supported metal oxide under similar conditions, the well-defined nature of our starting molecular systems allows us to understand the influence of structural, spectroscopic and electronic characteristics of the catalytic precursor on the initiation and catalytic proficiency of the final species. The catalytic performances of the pre-catalysts are determined by the highly electron withdrawing (σ-donation) character of alkoxide ligands, Ot BuF9 being the best. This activity correlates with both the 95 Mo chemical shift and the reduction potential that follows the same trend: Ot BuF9 >Ot BuF6 >Ot BuF3 .

| S-EPMC9313794 | biostudies-literature

Guanidinium dioxidobis(picolinato-?(2)N,O)(picolinato-?O)uranate(VI).

Project description:In the title compound, (CH(6)N(3))[U(C(6)H(4)NO(2))(3)O(2)], the uranyl group is coordinated by two O and two N atoms from two chelating picolinate ligands, and one O atom from a third picolinate ligand. The coordination environment of the U(VI) atom (N(2)O(5)) is distorted penta-gonal-bipyramidal. In the crystal, all amino groups are involved in the formation of N-H?O and N-H?N hydrogen bonds, which link cations and anions into layers parallel to the ac plane.

| S-EPMC3470132 | biostudies-literature

Infrared multiple photon dissociation spectroscopy of a gas-phase oxo-molybdenum complex with 1,2-dithiolene ligands.

Project description:Electrospray ionization (ESI) in the negative ion mode was used to create anionic, gas-phase oxo-molybdenum complexes with dithiolene ligands. By varying ESI and ion transfer conditions, both doubly and singly charged forms of the complex, with identical formulas, could be observed. Collision-induced dissociation (CID) of the dianion generated exclusively the monoanion, while fragmentation of the monoanion involved decomposition of the dithiolene ligands. The intrinsic structure of the monoanion and the dianion were determined by using wavelength-selective infrared multiple-photon dissociation (IRMPD) spectroscopy and density functional theory calculations. The IRMPD spectrum for the dianion exhibits absorptions that can be assigned to (ligand) C ═ C, C-S, C-C ≡ N, and Mo ═ O stretches. Comparison of the IRMPD spectrum to spectra predicted for various possible conformations allows assignment of a pseudo square pyramidal structure with C2v symmetry, equatorial coordination of MoO(2+) by the S atoms of the dithiolene ligands, and a singlet spin state. A single absorption was observed for the oxidized complex. When the same scaling factor employed for the dianion is used for the oxidized version, theoretical spectra suggest that the absorption is the Mo ═ O stretch for a distorted square pyramidal structure and doublet spin state. A predicted change in conformation upon oxidation of the dianion is consistent with a proposed bonding scheme for the bent-metallocene dithiolene compounds [Lauher, J. W.; Hoffmann, R. J. Am. Chem. Soc. 1976 , 98 , 1729 - 1742], where a large folding of the dithiolene moiety along the S · · · S vector is dependent on the occupancy of the in-plane metal d-orbital.

| S-EPMC4338922 | biostudies-literature

Difluoridodioxido(1,10-phenanthroline)molybdenum(VI).

Project description:The title compound, [MoF(2)O(2)(C(12)H(8)N(2))], has non-crystallographic mirror symmetry. The Mo(VI) atom shows a distorted octa-hedral environment, with the phenanthroline N atoms and the two oxide groups forming the equatorial plane and the F atoms occupying the apical positions. Weak C-H?O and C-H?F hydrogen-bonding contacts and ?-? inter-actions [centroid-centroid distance = 3.662?(1)?Å] connect the complex mol-ecules into a three-dimensional supra-molecular framework.

| S-EPMC2970040 | biostudies-literature

Dioxidobis(pentane-2,4-dionato-?O,O')(pyridine-4-carbaldehyde oxime-?N)uranium(VI).

Project description:The title compound, [U(C(5)H(7)O(2))(2)O(2)(C(6)H(6)N(2)O)], exhibits a penta-gonal-bipyramidal coordination geometry around the U(VI) atom, involving two bidentate acetyl-acetonate ions and the pyridine ring of the pyridine-4-carbaldehyde oxime ligand. Hydrogen bonds exist between the OH group of the pyridine-4-carbaldehyde oxime ligand and the two O atoms of the acetyl-acetonate ions.

| S-EPMC2961597 | biostudies-literature

Oxo-carboxylato-molybdenum(VI) complexes possessing dithiolene ligands related to the active site of type II DMSOR family molybdoenzymes.

Project description:Spectroscopic and kinetic studies indicate that oxo-carboxylato-molybdenum(VI) bis-dithiolene complexes, (Mo(VI)O(p-X-OBz)L2), have been generated at low temperature as active site structural models for the type II class of pyranopterin molybdenum DMSOR family enzymes. A DFT analysis of low energy charge transfer bands shows that these complexes possess a Mo-S(dithiolene) ?-bonding interaction between the Mo(d(xy)) redox active molecular orbital and a cis S(p(z)) donor orbital located on one of the dithiolene ligands.

| S-EPMC3856207 | biostudies-literature

Syntheses of Molybdenum Oxo Benzylidene Complexes.

Project description:The reaction between Mo(O)(CHAro)(ORF6)2(PMe3) (Aro = ortho-methoxyphenyl, ORF6 = OCMe(CF3)2) and 2 equiv of LiOHMT (OHMT = O-2,6-(2,4,6-Me3C6H2)2C6H3) leads to Mo(O)(CHAro)(OHMT)2, an X-ray structure of which shows it to be a trigonal bipyramidal anti benzylidene complex in which the o-methoxy oxygen is coordinated to the metal trans to the apical oxo ligand. Addition of 1 equiv of water (in THF) to the benzylidyne complex, Mo(CArp)(OR)3(THF)2 (Arp = para-methoxyphenyl, OR = ORF6 or OC(CF3)3 (ORF9)) leads to formation of {Mo(CArp)(OR)2(?-OH)(THF)}2(?-THF) complexes. Addition of 1 equiv of a phosphine (L) to Mo(CArp)(ORF9)3(THF)2 in THF, followed by addition of 1 equiv of water, all at room temperature, yields Mo(O)(CHArp)(ORF9)2(L) complexes in good yields for several phosphines (e.g., PMe2Ph (69% by NMR), PMePh2 (59%), PEt3 (69%), or P( i-Pr)3 (65%)). The reaction between Mo(O)(CHArp)(ORF9)2(PEt3) and 2 equiv of LiOHMT proceeds smoothly at 90 °C in toluene to give Mo(O)(CHArp)(OHMT)2, a four-coordinate syn alkylidene complex. Mo(O)(CHArp)(OHMT)2 reacts with ethylene (1 atm in C6D6) to give (in solution) a mixture of Mo(O)(CHArp)(OHMT)2, Mo(O)(CH2)(OHMT)2, and an unsubstituted square pyramidal metallacyclobutane complex, Mo(O)(CH2CH2CH2)(OHMT)2, along with ethylene and ArpCH?CH2. Mo(O)(CHArp)(OHMT)2 also reacts with 2,3-dicarbomethoxynorbornadiene to yield syn and anti isomers of the "first-insertion" products that contain a cis C?C bond.

| S-EPMC6341480 | biostudies-literature

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