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article

Synthesis and X‐ray Crystal Structures of Ru₃(CO)₉(μ‐arphos)(L) [L = AsPh₃, As(m‐C₆H₄Me)₃, As(p‐C₆H₄Me)₃]

Siti Syaida Sirat, Omar Bin Shawkataly

Zeitschrift für anorganische und allgemeine Chemie > 645 > 9 > 683 - 687

Three new triruthenium clusters, Ru₃(CO)₉(μ‐arphos)AsPh₃ (1), Ru₃(CO)₉(μ‐arphos)As(m‐C₆H₄Me)₃ (2), and Ru₃(CO)₉(μ‐arphos)As(p‐C₆H₄Me)₃ (3) were synthesized via thermal reactions of Ru₃(CO)₁₀(μ‐arphos) with different tertiary arsine ligands [AsPh₃, As(m‐C₆H₄Me)₃, As(p‐C₆H₄Me)₃]. All these complexes were fully characterized by elemental analysis, FT‐IR, NMR spectroscopy, and single‐crystal X‐ray diffraction.

article

DFT Quantum Chemical Calculation of the Molecular Structures of the Metal Clusters Al₂Cu₃ and Al₂Ag₃

D. V. Chachkov, O. V. Mikhailov

Russian Journal of Inorganic Chemistry > 2019 > 64 > 1 > 79-87

The hybrid density functional theory (DFT) method in the OPBE/TZVP approximation and the Gaussian 09 program were used to calculate the geometric parameters of the molecular structures of aluminum copper and aluminum silver metal clusters with the stoichiometric compositions Al₂Cu₃ and Al₂Ag₃. It was found that each of the clusters can exist as eight structural forms, which considerably differ in...

article

Quantum-chemical calculation of molecular structures of Al₂Mn₃ and Al₂Zn₃ clusters by using DFT method

O. V. Mikhailov, D. V. Chachkov

Structural Chemistry > 2019 > 30 > 4 > 1289-1299

By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al₂M₃ composition where M = Mn or Zn (bond lengths, bond angles, and torsion (dihedral) angles) have been calculated. It has been found that the first of these clusters exist in 25 modifications different substantially in their total energy whereas the second, in 14 modifications...

article

DFT calculation of molecular structures of Al₂Fe₃ and Al₂Cu₃ heterobinuclear clusters

O. V. Mikhailov, D. V. Chachkov

Structural Chemistry > 2018 > 29 > 5 > 1543-1549

By using DFT method in the OPBE/TZVP level, key parameters of molecular structures of five-atomic heteronuclear clusters having Al₂M₃ composition where M = Fe or Cu (bond lengths, bond angles, and torsion (dihedral) angles) have been calculated. Each of these clusters was found to exist in eight modifications different substantially in their total energy. It has been noted that, in general, the molecular...

article

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

Mahmoud Payami, Tahereh Mahmoodi

Surface Science > 2017 > 666 > C > 53-63

In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [51] to describe the equilibrium electronic and geometric properties of atomic-closed-shell simple metal clusters of Al_N (N = 13, 19, 43, 55, 79, 87, 135, 141), Na_N, and Cs_N (N = 9, 15, 27, 51, 59, 65, 89, 113). To validate the results, we have also performed first-principles pseudo-potential...

article

Electronic Delocalization in Two and Three Dimensions: Differential Aggregation in Indium “Metalloid” Clusters

Andrey V. Protchenko, Juan Urbano, Joseph A. B. Abdalla, Jesús Campos, more

Angewandte Chemie International Edition > 56 > 47 > 15098 - 15102

Reduction of indium boryl precursors to give two‐ and three‐dimensional M−M bonded networks is influenced by the choice of supporting ligand. While the unprecedented nanoscale cluster [In₆₈(boryl)₁₂]⁻ (with an In₁₂@In₄₄@In₁₂(boryl)₁₂ concentric structure), can be isolated from the potassium reduction of a bis(boryl)indium(III) chloride precursor, analogous reduction of the corresponding (benzamidinate)In...

article

Periodical trends in [Co6E(CO)16]- clusters: Structural, synthetic and energy changes produced by substitution of P with As

Roberto Della Pergola, Annalisa Sironi, Valentina Colombo, Luigi Garlaschelli, more

Journal of Organometallic Chemistry > 2017 > 849-850 > C > 130-136

The anionic cluster [Co₆As(CO)₁₆]^- was synthesized through the reaction of Na[Co(CO)₄] and arsenic acid in THF at room temperature. Crystallization from MeOH/2-propanol yielded two polymorphs that feature two slightly different isomers of the anion with the same PPh₄⁺ cation. One of the isomers is very similar to the known [Co₆P(CO)₁₆]^-, formed by four edge fused triangles, partially wrapping the...

article

An Interesting Behavior and Nonlinear Optical (NLO) Response of Hexamolybdate Metal Cluster: Theoretical Insight into Electro-Optic Modulation of Hybrid Composites

Muhammad Haroon, Rashid Mahmood, Muhammad Ramzan Saeed Ashraf Janjua

Journal of Cluster Science > 2017 > 28 > 5 > 2693-2708

Hexamolybdate is a Lindqvist polyoxometalate cluster. Conjugated polymer is covalently bonded with hexamolybdate cluster via side chain. The conjugated polymer containing metal cluster as side-chain pendant has already been investigated for synthesis and optical properties. Herein, the TDDFT calculation were used to investigate the second-order nonlinear optical (NLO) response of a crystal system...

article

Low-Dimensional Lead(II) Halides with In Situ Generated Tripyridine-Derivatives as Countercations: Synthesis, Structures and Properties

Jie Pan, Ai-Huan Sun, Song-De Han, Li Wei, more

Journal of Cluster Science > 2017 > 28 > 5 > 2669-2679

Three discrete lead(II) halides, [Me₃TPT]₂[Pb₃Cl₁₂]·6H₂O (1) (TPT = 2,4,6-tri(4-pyridyl)-1,3,5-triazine), [Me₃TPT]₂[Pb₃Br₁₂]·6H₂O (2) and [Me₃TPT][Pb₃Br₉] (3) with in situ generated tripyridines derivatives as countercations, have been solvothermally prepared and structurally characterized. In compound 1, there are two kinds of isolated Pb-based monomers, {PbCl₃} and {PbCl₆}, respectively. The tri-methylated...

article

Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

Sara Yasrebi, Zahra Jamshidi

International Journal of Quantum Chemistry > 117 > 15 > n/a - n/a

The interactions of rare gas atoms (Rg = Ar, Kr, and Xe) with small neutral and cationic silver clusters have been investigated by density functional methods and the effect of these weak interactions on the resonance Raman spectra of the complexes has been evaluated. The resonance Raman technique that depends on the properties of ground and excited state, seems deeply sensitive to the weak rare gas–metal...

article

Molecular structure of hexatomic heteronuclear (AlFe) metal clusters as determined by the DFT quantum-chemical calculation

D. V. Chachkov, O. V. Mikhailov

Russian Journal of General Chemistry > 2017 > 87 > 4 > 670-678

Geometric parameters of molecular structures of hexatomic heteronuclear (AlFe) clusters with various number of aluminum atoms (Al₂Fe₄ and Al₃Fe₃) were calculated using the density functional hybrid method in the OPBE/TZVP approximation. It was found that the first of these clusters is able to exist in nine and the second in twenty structural modifications substantially differing from each other in...

article

A density-functional theory study of Au13, Pt13, Au12Pt and Pt12Au clusters

Jun Sun, Xuefang Xie, Biaobing Cao, Haiming Duan

Computational and Theoretical Chemistry > 2017 > 1107 > C > 127-135

The geometrical and electronic properties of Pt₁₃, Au₁₃, Pt₁₂Au and Au₁₂Pt are investigated systematically by first-principle calculations combined with the genetic algorithm. A new candidate for the ground-state of Pt₁₃ is found, and there exists energetically closer isomers to the ground-state of the pure 13-atom clusters (especially for Au₁₃), but the isomerization to the ground-state of the pure...

article

Biomimetic construction of protein-conjugated gold clusters for detecting Hg2+

Jian He, Meiqing Liu, Fuping Gao, Liang Gao, more

Colloids and Surfaces A: Physicochemical and Engineering Aspects > 2017 > 518 > C > 80-84

Mercury ion (Hg²⁺) pollution has deleterious effects on the environment and human health. Herein, through one-step biomimetic mineralization of metal salt with a natural protein, we develop an optical sensor system for Hg²⁺ detection with high selectivity and sensitivity. Glucose oxidase (GOD) serves as both a template and reducing agent to achieve the in situ biomineralization of Au (III), producing...

article

Interaction of CO2 with metal cluster-functionalized ionic liquids

Changqing Dai, Yang Yang, Adrian Fisher, Zhiping Liu, more

Journal of CO 00002 Utilization > 2016 > 16 > C > 257-263

Metal cluster-functionalized ionic liquids (ILs) exhibit promising characteristics for CO₂ conversion, however, progress in this area is currently limited due to the lack of understanding of the underlying reaction mechanisms involved. In this article the interaction of CO₂ with metal cluster-functionalized ILs is studied and provides key insights into the initial stages of CO₂ activation and subsequent...

article

Metal-atom Interactions and Clustering in Organic Semiconductor Systems

Yoko Tomita, Tea-uk Park, Takashi Nakayama

Journal of Electronic Materials > 2017 > 46 > 7 > 3927-3932

The interatomic interactions and clustering of metal atoms have been studied by first-principles calculations in graphene, pentacene, and polyacetylene as representative organic systems. It is shown that long-range repulsive Coulomb interaction appears between metal atoms with small electronegativity such as Al due to their ionization on host organic molecules, inducing their scattered distribution...

article

Models of molecular structure of heteronuclear clusters Al₂Fe₃, Al₂Co₃, and Al₂Ni₃ according to the data of quantum-chemical density functional simulation

O. V. Mikhailov, D. V. Chachkov

Russian Journal of General Chemistry > 2016 > 86 > 9 > 1991-1999

Geometry parameters of molecular structures of pentaatomic heteronuclear Al₂M₃ clusters (M = Fe, Co, or Ni) have been simulated using hybrid density functional method (DFT) in the OPBE/TZVP approximation as implemented in GAUSSIAN 09 software. Several structure modifications have been revealed, significantly differing in the stability and geometry parameters: eight for the Al₂Fe₃ cluster, nine for...

article

Thermolysis of Ru3(CO)10(dppb): Activation of CH and PPh bonds in PPh2P(CH2)4PPh2 (dppb=1,4-bis(diphenylphosphino)butane)

Omar bin Shawkataly, Siti Syaida Sirat, Mohd Mustaqim Rosli, Ibrahim Abdul Razak

Polyhedron > 2016 > 117 > C > 193-201

The thermolysis reaction of Ru₃(CO)₁₀(dppb) 1 for 4h in refluxing toluene resulted in the formation of Ru₃(CO)₇(μ₃-C₆H₄)(μ-PPh₂){μ-PPhBuⁿ} 2, Ru₅(CO)₁₄(μ₄-PPh){PPh₂Buⁿ} 3, Ru₃(CO)₈(μ₃-PPh₂CH₂CH₂CCHPPh₂)(μ-H) 4 and Ru₃(CO)₈(μ₃-P(Ph)CHCHCH₂CH₂PPh₂)(μ-H) 5. The transformations involved oxidative addition of aromatic CH and PC bonds to the cluster, elimination of benzene, formation of metal hydride and...

article

Adsorption and dehydrogenation of ammonia on vanadium and niobium nitride cluster cations

Shinichi Hirabayashi, Masahiko Ichihashi

International Journal of Mass Spectrometry > 2016 > 407 > C > 86-91

Reactions of vanadium and niobium nitride cluster cations, V_nN_m⁺ and Nb_nN_m⁺ (n=3–6; m=n, n–1), with NH₃ were studied using a guided ion beam tandem mass spectrometer. Two main reactions are observed at a near-thermal energy under single collision conditions: simple adsorption of NH₃ and adsorption of decomposed NH (i.e., dehydrogenation of NH₃). The total reaction cross section and the branching fraction...

chapter

Orbitals in Inorganic Chemistry: Metal Rings and Clusters, Hydronitrogens, and Heterocyles

Satoshi Inagaki

Topics in Current Chemistry > Orbitals in Chemistry > 293-315

A chemical orbital theory is useful in inorganic chemistry. Some applications are described for understanding and designing of inorganic molecules. Among the topics included are: (1) valence electron rules to predict stabilities of three- and four-membered ring metals and for those of regular octahedral M₆ metal clusters solely by counting the number of valence electrons; (2) pentagon stability (stability...

article

Comparative Raman study of four plant metallothionein isoforms: Insights into their Zn(II) clusters and protein conformations

Mireia Tomas, Anna Tinti, Roger Bofill, Mercè Capdevila, more

Journal of Inorganic Biochemistry > 2016 > 156 > C > 55-63

Four Metallothioneins (MTs) from soybean (Glycine max) were heterologously synthesized and comparatively analysed by Raman spectroscopy. The participation of protein donor groups (S-thiol and N-imidazol) in Zn(II) chelation, as well as the presence of secondary structure elements was comparatively analysed. Metal clusters with different geometry can be hypothesised for the four GmMTs: a cubane-like...

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Search results

Synthesis and X‐ray Crystal Structures of Ru₃(CO)₉(μ‐arphos)(L) [L = AsPh₃, As(m‐C₆H₄Me)₃, As(p‐C₆H₄Me)₃]

DFT Quantum Chemical Calculation of the Molecular Structures of the Metal Clusters Al₂Cu₃ and Al₂Ag₃

Quantum-chemical calculation of molecular structures of Al₂Mn₃ and Al₂Zn₃ clusters by using DFT method

DFT calculation of molecular structures of Al₂Fe₃ and Al₂Cu₃ heterobinuclear clusters

Density-functional theory study of ionic inhomogeneity in metal clusters using SC-ISJM

Electronic Delocalization in Two and Three Dimensions: Differential Aggregation in Indium “Metalloid” Clusters

Periodical trends in [Co6E(CO)16]- clusters: Structural, synthetic and energy changes produced by substitution of P with As

An Interesting Behavior and Nonlinear Optical (NLO) Response of Hexamolybdate Metal Cluster: Theoretical Insight into Electro-Optic Modulation of Hybrid Composites

Low-Dimensional Lead(II) Halides with In Situ Generated Tripyridine-Derivatives as Countercations: Synthesis, Structures and Properties

Theoretical investigation of the weak interactions of rare gas atoms with silver clusters by resonance Raman spectroscopy modeling

Molecular structure of hexatomic heteronuclear (AlFe) metal clusters as determined by the DFT quantum-chemical calculation

A density-functional theory study of Au13, Pt13, Au12Pt and Pt12Au clusters

Biomimetic construction of protein-conjugated gold clusters for detecting Hg2+

Interaction of CO2 with metal cluster-functionalized ionic liquids

Metal-atom Interactions and Clustering in Organic Semiconductor Systems

Models of molecular structure of heteronuclear clusters Al₂Fe₃, Al₂Co₃, and Al₂Ni₃ according to the data of quantum-chemical density functional simulation

Thermolysis of Ru3(CO)10(dppb): Activation of CH and PPh bonds in PPh2P(CH2)4PPh2 (dppb=1,4-bis(diphenylphosphino)butane)

Adsorption and dehydrogenation of ammonia on vanadium and niobium nitride cluster cations

Orbitals in Inorganic Chemistry: Metal Rings and Clusters, Hydronitrogens, and Heterocyles

Comparative Raman study of four plant metallothionein isoforms: Insights into their Zn(II) clusters and protein conformations

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