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PubMed2006

Structural-mechanical phase diagram of isotactic polypropylene.

The polymorphic transformations associated with the plastic deformation of isotactic polypropylene samples of different stereoregularity, prepared with different metallocene catalysts, have been studied. Crystals of alpha or gamma forms, present in the unstretched samples, transform into the mesomorphic form by stretching. The formation of the mesophase facilitates successive further deformation up to very high strains and produces development of outstanding unusual properties of high flexibility and elasticity. The phase diagram of isotactic polypropylene, where the regions of stability of the different polymorphic forms are defined as a function of stereoregularity and degree of deformation, is reported.

Journal Article↗
PubMed2006

Methyaluminoxane (MAO) polymerization mechanism and kinetic model from ab initio molecular dynamics and electronic structure calculations.

MAO is the co-catalyst in metallocene catalytic systems, which are widely used in single-site olefin polymerization due to their high stereoselectivity. To date, the structures of the catalytically active compound or compounds in MAO have eluded researchers. Although many structural models have been proposed, none are generally accepted. In this study, aspects of the formation mechanism of MAO are addressed. Molecular dynamics simulations at the MP2 level of theory were carried out for presumed elementary steps in MAO formation via hydrolysis of trimethylaluminum (TMA). Methane production was observed, in agreement with experiment, as well as intermediate species that are consistent with the known structural features of MAO and similar to isolated and structurally characterized aluminoxanes. A (CH3)3Al-OH2 species, which we denote as TMA-OH2, containing a stable Al-O single bond emerged as the building block molecule. From this species, a hexameric cage was formed and activation barriers for the various reactions were calculated. Three distinct channels were identified for growth beyond the hexameric cage. It was concluded that MAO formation is a step polymerization through a bifunctional monomer, with [(CH3)Al-O] as the structural unit and a kinetic model was proposed. The structures that emerged were in agreement with the crystallographic evidence for aluminoxanes and support the experimental data regarding the MAO chemical composition.

Journal Article↗
PubMed2007

Design of sandwichlike complexes based on the planar tetracoordinate carbon unit CAl4(2-).

Ever being a large curiosity, a series of simple "planar tetracoordinate carbon (ptC)" molecules have been recently characterized by experiments. Incorporation of such exotic ptC units into the assembled molecular materials, which will bridge the isolated clusters in molecular beams and the potential solid materials, is very challenging. In this paper, we described the first attempt on how to assemble the fewest-number ptC unit CAl42- into molecular materials in sandwich forms on the basis of the density functional theory calculations on a series of model compounds [D(CAl4)M]q- as well as the saturated compounds [D(CAl4)Mn] ((D = CAl42-, Cp-(C5H5-); M = Li, Na, K, Be, Mg, Ca). For M = Li, Be, Mg, and Ca, the ptC unit CAl42- can only be assembled in our newly proposed "heterodecked sandwich" scheme (e.g., [Cp(CAl4)M]q- (M = Li, Na, K, q = 2; M = Be, Mg, Ca, q = 1)) so as to avoid cluster fusion. For M = Na and K, the ptC unit CAl42- can be assembled in both the traditional "homodecked sandwich" [(CAl4)2M]q- (M = Li, Na, K, q = 3; M = Be, Mg, Ca, q = 2) and the novel heterodecked sandwich schemes. Moreover, the counterions were found to have an important role in determining the type of the ground structures for the homodecked sandwich. Various assembled species in extended frameworks were designed. Notably, among all the designed sandwich species, the ptC unit CAl42- generally prefers to interact with the partner deck at the side (Al-Al bond) or corner (Al atom) site. This has not been reported in the sandwich complexes on the basis of the known decks such as Cp-, P5-, N42-, and Al42-, for which only the traditional face-face interaction type was considered. Our results for the first time showed that the ptC unit CAl42- can act as a new type of "superatom". The present results are expected to enrich the flat carbon chemistry, superatom chemistry, metallocenes, and combinational chemistry.

Journal Article↗
PubMed2006

Utilizing relativistic effective core potentials for accurate calculations of molecular polarizabilities on transition metal compounds.

The requirements necessary to extend an ECP basis set for the calculation of electric and linear optical properties to the transition metals are studied. Previously an augmentation of the SBK basis set for 39 elements with s and p electron only valences (H-Rn, excluding Ga, In, and Tl) [J. Comput. Chem., 2005, 26, 1464-1471] was presented. In this work, electric dipole moments, polarizabilities, and anisotropies of selected metal hydrides, sulfides, and bromides, cisplatin, and the Fe, Ru, and Os metallocene derivatives along with many other systems are calculated and discussed. ECP calculations of molecules containing 3d and 4d metal centers among main group atoms have good agreement, often within 1-2% of the all-electron result at the time-dependent Hartree-Fock (TDHF)/Sadlej level of theory. Molecules with a 5d metal center have a large difference from and are more accurate than the all-electron results due to the inclusion of relativistic effects in the ECPs. The polarizability as calculated with and without ECPs of metallic clusters and surfaces is increasingly different as atomic number increases, again due to a lack of relativistic effects in the all-electron calculations. The augmented ECP calculations are consistent with relativistic all-electron results, while the Sadlej calculations are consistent with other nonrelativistic results. Both relativistic and basis set effects are less noticeable when the metal is in a formally positive state.

Metals↗
PubMed2006

Solid-state 23Na NMR study of sodium lariat ether receptors exhibiting cation-pi interactions.

Noncovalent cation-pi interactions are important in a variety of supramolecular and biochemical systems. We present a 23Na solid-state nuclear magnetic resonance (SSNMR) study of two sodium lariat ether complexes, 1 and 2, in which a sodium cation interacts with an indolyl group that models the side chain of tryptophan. Sodium-23 SSNMR spectra of magic-angle spinning (MAS) and stationary powdered samples have been acquired at three magnetic field strengths (9.4, 11.75, 21.1 T) and analyzed to provide key information on the sodium electric field gradient and chemical shift (CS) tensors which are representative of the cation-pi binding environment. Triple-quantum MAS NMR spectra acquired at 21.1 T clearly reveal two crystallographically distinct sites in both 1 and 2. The quadrupolar coupling constants, CQ(23Na), range from 2.92 +/- 0.05 MHz for site A of 1 to 3.33 +/- 0.05 MHz for site B of 2; these values are somewhat larger than those reported previously by Wong et al. (Wong, A.; Whitehead, R. D.; Gan, Z.; Wu, G. J. Phys. Chem. A 2004, 108, 10551) for NaBPh4, but very similar to the values obtained for sodium metallocenes by Willans and Schurko (Willans, M. J.; Schurko, R. W. J. Phys. Chem. B 2003, 107, 5144). We conclude from the 21.1 T data that the spans of the sodium CS tensors are less than 20 ppm for 1 and 2 and that the largest components of the EFG and CS tensors are non-coincident. Quantum chemical calculations of the NMR parameters substantiate the experimental findings and provide additional insight into the dependence of CQ(23Na) on the proximity of the indole ring to Na+. Taken together, this work has provided novel information on the NMR interaction tensors characteristic of a sodium cation interacting with a biologically important arene.

Cations, Monovalent↗
PubMed1998

Calcification of porcine and human cardiac valves: testing of various inhibitors for antimineralization.

Despite distinct advantages over mechanical cardiac valve prostheses, the use of bioprosthetic valves remains limited, due to poor long-term durability, primarily as a result of tissue calcification. A novel in vitro, anticalcification process based on treatment of porcine and human heart valves with metallocene dichlorides, as well as with amino acids (phenylalanine, aspartic acid, glutamic acid), has been developed. This anticalcification process reduced mineralization of porcine and human valves up to 32% and 28%, respectively.

Journal Article↗
PubMed2004

Early-late, mixed-metal compounds supported by amidophosphine ligands.

The sequential syntheses, structural characterisation and reactivity studies of a series of discrete early-late mixed-metal complexes supported by the unique amidophosphine ligand m-(But2CH)N(C6H4)PPh2L1 are described. This ligand was synthesised using a Schiff-base/ButLi protocol and the resultant lithium salt LiL1 found to adopt a tetrameric structure in the solid state in which both two-coordinate N-Li-N and eta6:eta6-arylLi metallocene bonding motifs are present. Reaction between HL1 and labile Pt(II) and Pd(II) chlorides formed MCl2(HL1)2 complexes 4 (M = Pt) and 5 (M = Pd) in which a weak N-H...pi(aryl) hydrogen bonding interaction was identified in the solid-state structure of 4. These compounds were found to be inert to transamination and protonolysis reactions with Ti amides and alkyls; instead, stepwise alkyl transfer from Ti to Pt, resulting in Pt(CH2SiMe3)2(HL1)2 6 was observed. Access to mixed-metal complexes was achieved using an early-metal-first approach. Reaction between the metalloligand TiCl2(L1)2 and labile Group 10 and group 9 compounds resulted in the formation of TiCl2(mu-L1)2PtCl2 8, TiCl2(mu-L1)2PtMe2 9, TiCl2(mu-L1)2PdCl2 10, TiCl2(mu-L1)2NiBr2 11, and [TiCl2(mu-L1)2RhCl(CO)]2 12. In the solid state, the Group 4/10 compounds 8, 9 and 10 adopt similar structures that exhibit both intramolecular But2C-H...Cl-Ti hydrogen bonding and arylNP pi-stacking interactions; this hydrogen-bonding interaction is conserved in solution. Unlike the above Group 4/10 complexes, the Ti-Rh complex 12 adopts a tetranuclear structure in the solid state that is stabilised by similar hydrogen-bonding and pi-stacking interactions. The Group 4/10 complexes were assessed as catalysts for olefin polymerisation and cross-coupling reactions. In combination with MAO, the mixed-metal complexes 8 and 10 were poor ethylene polymerisation catalysts and resulted in polymers of both high molecular weight and polydispersity. The Ti-Ni complex 11 formed oligomeric material only, while the mononuclear Ti metalloligand TiCl2(L1)2 gave the best results, showing low activity (6.14 kg mol(-1) bar(-1) h(-1)) and moderate polydispersity (12). The Ti-Pd complex 10 was assessed in arylamination and Suzuki-Miyaura reactions. While little or no catalytic activity was observed in arylamination reactions, 10 was found to effect Suzuki coupling between activated aryl bromides and phenylboronic acid at 80 degrees C. Unlike with TiCl2(L1)2, reactions between 8 and the reducing agents C8K or Mg led to intractable mixtures. However, the cyclic voltammetry of both compounds indicated that a reversible one-electron reduction process occurs at a similar potential (ca. -0.7 V) and was assigned to the formation of the monohalides TiCl(L1)2 and TiCl(mu-L1)2PtCl2. The reactivity of the metallocage TiCl(mu-L3)3Pt was also investigated. While reduction reactions were unsuccessful, the metallocage reacted with CO to form the Ti-Pt carbonyl, TiCl(mu-L3)3Pt(CO) 13. The X-ray crystal structure of 13 revealed that accommodation of CO at the Pt centre has caused the cage expansion and loss of agostic aryl-H...Pt interactions. Furthermore, reaction of TiCl(mu-L3)3Pt with excess MeI resulted in the formation of the Ti(IV)-Pt(II) complex trans-TiCl2(mu-L3)2(kappa1-L3MeI)Pt(Me)I.

Journal Article↗
PubMed2004

Formation and reactions of metal-metal bonded heterobimetallic (C5H4PR2)-bridged (Zr-Ir) and (Zr-Rh) complexes: evidence for the participation of metal hydride intermediates.

Treatment of the complexes [(C(5)H(4)PR(2))(2)Zr(CH(3))(2)](b: R = isopropyl; c: R = cyclohexyl) with the reagent HIr(CO)(PPh(3))(3) (2b) yield the heterobimetallic complexes [mu-C(5)H(4)PR(2))(2)(H(3)C-Zr-Ir(CO)(PPh(3)))] (4b, 4c) with evolution of methane. The reaction of the -PPh(2) substituted analogue with initially yields an intermediate [(H(3)C)(2)Zr(mu-C(5)H(4)PPh(2))(2)Ir(H)(CO)(PPh(3))] 5a, that still contains both methyl groups at zirconium and does not contain a metal-metal bond. At room temperature, the intermediate reacts further with methane formation to eventually yield the (Zr-Ir) complex 4a. The corresponding [mu-C(5)H(4)PR(2))(2)(H(3)C-Zr-Rh(CO)(PPh(3)))] complexes 3a (R = Ph) and 3b (R = isopropyl) react cleanly with isopropyl alcohol to liberate methane and yield the corresponding [mu-C(5)H(4)PR(2))(2)(Me(2)CHO-Zr-Rh(CO)(PPh(3)))] products (7a, 7b). Carefully monitoring the reaction of with Me(2)CHOH by NMR revealed that the Zr-Rh functionality is attacked first to give the intermediate [Me(Me(2)CHO)Zr([micro sign]-C(5)H(4)PR(2))(2)Rh(H)(CO)(PPh(3))] (6b). This intermediate then reacts further to cleave off methane and re-form the (Zr-Rh) metal-metal bond to yield the product 7b. The tetrametallic mu-oxo-(Zr-Rh) metallocene derivate 11a was obtained starting from the (Zr-Rh) complex 3a and it was characterized by X-ray diffraction. It may be that this reaction is also initiated by H-OH addition to the [Zr-Rh] metal-metal bond.

Journal Article↗
PubMed2005

Zirconium complexes having a chiral phosphanylamide in the co-ordination sphere.

The chiral phosphanylamido ligand, (N(CHMePh)(PPh2))-, has been introduced into co-ordination chemistry. As starting material the oily amines HN(R-*CHMePh)(PPh2)(1a) and HN(S-*CHMePh)(PPh2)(1b) were used. To reconfirm their absolute structure, 1b was oxidized with H2O2 in air to obtain HN(S-*CHMePh)(P(O)Ph2)(2) as a solid compound. The solid-state structure of 2 was established by single-crystal X-ray diffraction. The lithium salts of both enantiomers Li(N(R-*CHMePh)(PPh2))(3a) and Li(N(S-*CHMePh)(PPh2))(3b) were prepared by deprotonation reaction of 1a,b. Compounds 3a,b were further reacted with zirconocen dichloride to give the chiral metallocenes [(eta5-C5H5)2Zr(Cl)(eta2-N(R-*CHMePh)(PPh2))](4a) and [(eta5-C5H5)2Zr(Cl)(eta2-N(S-*CHMePh)(PPh2))](4b). In an alternative approach to give chiral zirconium compounds, the neutral amine 1b was reacted with [(PhCH2)4Zr] to give the enantiomeric pure complex [(PhCH2)3Zr(eta2-N(S-*CHMePh)(PPh2))](5). The solid-state structures of all zirconium complexes were determined by single-crystal X-ray diffraction.

Journal Article↗
PubMed2006

Complexes of a gallium heterocycle with transition metal dicyclopentadienyl and cyclopentadienylcarbonyl fragments, and with a dialkylmanganese compound.

The reactivity of several transition metal half sandwich complexes towards an anionic gallium(I) heterocyclic complex, [K(tmeda)][Ga{[N(Ar)C(H)]2}](Ar = C6H3Pri2-2,6), has been investigated. This has led to the anionic half sandwich complexes, [K(tmeda)][(C5H4R)M(CO)n[Ga{[N(Ar)C(H)]2}]](M = V, R = H, n= 3; M = Mn, R = Me, n= 2; M = Co, R = H, n= 1), which crystallographic studies show to form dimers (M = Mn and Co) or a polymer (M = V) through bridging potassium cations. The metal-gallium bond lengths in all complexes are very short which, combined with some spectroscopic evidence, is suggestive of M-Ga pi-bonding. Density functional theory studies of models of all complexes indicate that the level of back-bonding in these complexes is, however, minimal and of a similar order to that seen in analogous complexes incorporating neutral N-heterocyclic carbene ligands. Reactions of the metallocenes, [M(C5H4Me)2](M = V or Cr), with the digallane4, [Ga{[N(Ar)C(H)]2}]2, have afforded the neutral complexes, [M(C5H4Me)2[Ga{[N(Ar)C(H)]2}]], which are thought to be formed via an initial oxidative insertion of the transition metal centre into the Ga-Ga bond of the digallane. X-Ray crystallography shows the complexes to be monomeric. One (M = V) reacts with one equivalent of [K(tmeda)][Ga{[N(Ar)C(H)]2}] to give the crystallographically characterised, anionic bis(gallyl)-complex, [K(tmeda)][V(C5H4Me)2[Ga{[N(Ar)C(H)]2}]2]. For comparison, the reaction of [K(tmeda)][Ga{[N(Ar)C(H)]2}] with [Mn{CH(SiMe3)2}2] was carried out and gave the monomeric, anionic complex, [K(tmeda)][Mn{CH(SiMe3)2}2[Ga{[N(Ar)C(H)]2}]].

Journal Article↗
PubMed2006

Organometallic molecular rectification.

We study the rectification of current through a single molecule with an intrinsic spatial asymmetry. The molecule contains a cobaltocene moiety in order to take advantage of its relatively localized and high-energy d states. A rectifier with large voltage range, high current, and low threshold can be realized. The evolution of molecular orbitals under both forward and reverse biases is captured in a self-consistent nonequilibrium Green function plus density functional theory description. Our calculations demonstrate the plausibility of making excellent molecular diodes by using metallocenes, pointing to a fruitful class of molecules.

Journal Article↗
PubMed2006

Kinetic resolution of racemic alpha-olefins with ansa-zirconocene polymerization catalysts: Enantiomorphic site vs. chain end control.

Copolymerization of racemic alpha-olefins with ethylene and propylene was carried out in the presence of enantiopure C1-symmetric ansa metallocene, {1,2-(SiMe2)2(eta5-C5H-3,5-(CHMe2)2)(eta5-C5H3)}ZrCl2 to probe the effect of the polymer chain end on enantioselection for the R- or S-alpha-olefin during the kinetic resolution by polymerization catalysis. Copolymerizations with ethylene revealed that the polymer chain end is an important factor in the enantioselection of the reaction and that for homopolymerization, chain end control generally works cooperatively with enantiomorphic site control. Results from propylene copolymerizations suggested that chain end control arising from a methyl group at the beta carbon along the main chain can drastically affect selectivity, but its importance as a stereo-directing element depends on the identity of the olefin.

Journal Article↗
PubMed2000

Ferrocenes (F168, F169) and fero-sorbitol-citrate (FSC): potential anticancer drugs.

We have shown earlier that the iron containing, ferric-sorbitol-citrate complex (FSC) inhibited proliferation of cultured mouse melanoma B16, GHC, KB, HeLa and CaCo2 cells and caused mouse melanoma regression in vivo. This drug did not affect the proliferation of the nonmalignant fibroblast L929 line, human bone marrow-HBS, VERO and HEF cell line. It is also known, that some metallocene derivatives posses antitumour properties resulting principally from their action on the metabolism of DNA, and subsequently, RNA and proteins. We synthesized in our laboratory some ferrocene analogs (F168 and F169) and tested their antiproliferative ability for malignant human carcinoma Hep2 and mouse melanoma F10 cell lines. As control cell lines, human HEF and mice L929 fibroblasts were used. The tested iron substances were very potent in inhibiting the growth of malignant cell lines, whereas they had no significant inhibitory effect on the viability of nonmalignant fibroblasts. The most pronounced growth inhibitory and cytotoxic effect was found in the malignant F10 cells and the most potent was ferrocene F169. Because of their selective effect on malignant cells, the ferric-sorbitol-citrate complex as well as tested ferrocenes will be further investigated and submitted as new antitumour substances.

Antineoplastic Agents↗
PubMed1999

Spermicidal activity of oxovanadium(IV) complexes of 1, 10-phenanthroline, 2,2'-bipyridyl, 5'-bromo-2'-hydroxyacetophenone and derivatives in humans.

We have recently reported that tetrahedral metallocene complexes containing vanadium(IV) (vanadocene) have potent spermicidal activity against human sperm. The spermicidal activity was dependent on vanadium(IV) as the central metal ion within the bis-cyclopentadienyl (Cp2)-metal complex, but the variation of diacido groups and/or replacement with bidentate ligands coordinated to the Cp2-vanadium(IV) moiety also significantly modulated the spermicidal potency. To assess the structure-activity relationship between vanadocenes and other coordination complexes of vanadium(IV), a set of 11 oxovanadium(IV) complexes with different geometrical configurations were synthesized and evaluated for spermicidal activity by computer-assisted sperm analysis. These complexes included mono and bis ancillary ligands, 1,10-phenanthroline (phen): [VO(phen), VO(phen)2, VO(Me2-phen), VO(Me2-phen)2, VO(Cl-phen), and VO(Cl-phen)2]; 2,2'-bipyridyl (bipy): [VO(bipy), VO(bipy)2, VO(Me2-bipy), and VO(Me2-bipy)2], linked via nitrogen atoms; and 5'-bromo-2'-hydroxyacetophenone (acph): [VO(Br,OH-acph)2], linked via oxygen donor atoms. All 11 oxovanadium(IV) complexes elicited concentration-dependent spermicidal activity at micromolar concentrations (EC50 values: 5.5-118 microM). The bis-phenanthroline complex of oxovanadium(IV), VO(Cl-phen)2, was the most active, and the mono bipyridyl complex, VO(bipy), was the least active; the order of efficacy was VO(Cl-phen)2 > VO(phen)2 > VO(Br,OH-acph)2 > VO(Me2-phen) > VO(bipy)2 > VO(phen) > VO(Cl-phen) > VO(Me2-phen)2 > VO(Me2-bipy)2 > VO(Me2-bipy) > VO(bipy). The neutral complex, VO(Br, OH-acph)2, induced rapid sperm immobilization (T1/2 = 38 sec). The sperm-immobilizing activity of mono- and bis-ligated oxovanadium(IV) complexes was irreversible, since the treated sperm underwent apoptosis, as determined by the flow cytometric quantitation of mitochondrial membrane potential, surface Annexin V binding assay, and in situ DNA nick-end labeling of sperm nuclei. The percentages of apoptotic sperm quantitated by the flow cytometric assay correlated well with the spermicidal potency of oxovanadium(IV) complexes. These results provide unprecedented evidence that the spermicidal and apoptosis-inducing activities of vanadium(IV) complexes are determined by the oxidation state of vanadium as well as their geometry. Because of its rapid and potent sperm-immobilizing activity, the bromo-hydroxyacetophenone complex, [VO(Br,OH-acph)2], may be useful as a contraceptive agent.

2,2'-Dipyridyl↗
PubMed2005

Self-contained Kondo effect in single molecules.

Kondo coupling of and conduction electrons is a common feature of f-electron intermetallics. Similar effects should occur in carbon ring systems (metallocenes). Evidence for Kondo coupling in Ce(C(8)H(8)(2) (cerocene) and the ytterbocene Cp*(2) Yb(bipy) is reported from magnetic susceptibility and L(III)-edge x-ray absorption spectroscopy. These well-defined systems provide a new way to study the Kondo effect on the nanoscale, should generate insight into the Anderson Lattice problem, and indicate the importance of this often-ignored contribution to bonding in organometallics.

Journal Article↗
PubMed2006

Decompositional incommensurate growth of ferrocene molecules on a Au(111) surface.

Deviating from the common growth mode of molecular films of organic molecules where the adsorbates remain intact, we observe an essentially different growth behavior for metallocenes with a low temperature scanning tunneling microscope. Ferrocene molecules adsorb dissociatively and form a two layer structure. The top layer unit cell is composed of two tilted cyclopentadienyl (cp) rings, while the first layer consists of ferrocene molecules and cp-Fe complexes. Surprisingly a fourfold symmetry is observed for the top layer while the first layer displays threefold symmetry elements. It is this symmetry mismatch which induces an incommensurability between these layers in all except one surface direction. The top layer is weakly bonded and has an antiferromagnetic ground state as calculated by local spin density functional approximation.

Journal Article↗
PubMed2000

A ferrocenyl-substituted pseudotitanocene complex

The title compound, (eta(5)-cyclopentadienyl)[(1,2,3,4, 5-eta)-4-ferrocenyl-1,2,5,6-tetrakis(trimethylsilyl)cyclohexa-2, 4-dien-1-yl]titanium(II), [TiFe(C(5)H(5))(2)(C(23)H(42)Si(4))] or [Tieta(5)-C(6)H(2)Fe(eta(5)-C(5)H(4))(eta(5)-C(5)H(5))Si(CH(3))(3 )(4)(eta(5)-C(5)H(5))], possesses two directly linked metallocene units that subtend an angle of 52.9 (1) degrees (defined by the least-squares planes of the directly connected pi-ligands) associated with the steric requirements of the bulky trimethylsilyl substituents. The cyclohexadienyl ligand adopts an envelope conformation; the perpendicular distance of its eta(5)-plane to the Ti atom is 1.512 (1) A.

Journal Article↗