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Showing 1 to 20 of 644 for “"Chemistry, Inorganic"”.
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Challenging systems for quantum chemistry : inorganic excited states and intermolecular aggregates
… focuses on challenging systems for computational chemistry: inorganic excited states and intermolecular aggregates. Excited states of inorganic systems can be extremely challenging for conventional methods of quantum chemistry, mostly due to strong correlation, degeneracy and near-degeneracy …
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Applications of electronic structure theory to problems in strong-field chemistry, inorganic chemistry, and nanomaterial systems
… electronic structure theory to various fields of chemistry and is divided into eight chapters. Chapters 2 through 4 describe a series of related works which explore applications of excited state electronic structure methods to problems in strong field chemistry. Chapters 5, 6, and 7 discuss the …
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Intercalation d'anions organiques dans des composés lamellaires de type hydrotalcite.
New hydrotalcite-like intercalation products have been prepared. Organic molecules were incorporated by different methods. The first method consisted of the direct intercalation of organic species during the metal hydroxide precipitation process. The second method was based on an ionic exchange …
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Ionic volumes, compressibilities and electrostriction of electrolyte solutions.
A theory of electrostriction of solvent water near ions is developed. The treatment is based on a calculation of the effective pressure which would, in the absence of the field, cause the she change in volume as does the field. It is shown that when the dissolution process is from the crystalline …
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Chemistry of low and medium-valent niobium complexes supported by anionic amides.
Reaction of [NbCl3(TMEDA)]2 with LDA in a stoichiometric ratio of 1:3 Nb/Lithium amide, resulted in a new diamagnetic niobium (II) cluster (TMEDA)3Nb2Cl5Li (2.1) with a very short Nb≡Nb bond. Similarly, reaction of NbCl4(THF) 2 with 2 equiv. of Cy2NLi caused the reduction of the metal center …
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Phase behavior of systems containing nitrogen, methane, ethane, and propane
Abstract not available.
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Magnetic properties of some niobium (IV) and tantalum (IV) complexes of distorted octahedral symmetry.
The treatment of paramagnetism using the approach of the crystal field theory is discussed, with special emphasis on the tetragonally distorted octahedral field. For the limiting cases when Delta >> lambda for positive and negative Delta, expressions for the susceptibility are derived. Complexes of …
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Transition Metal-Catalyzed Preparation and Functionalization of Nitrogen-Containing Heterocycles
… important operation in synthetic organic chemistry. Arguably, the aldol and Diels-Alder reactions stand as the most significant advances in forging linkages between carbons of an sp3-hybridized nature. Beginning in the early 1970s, seminal advances were made with respect to formation of …
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Exploring Reactive Species in the Mechanism of Oxygen Reduction using Pentadentate Ligand-Supported Cobalt Complexes
… lead back to cobalt(II). The relevance of this chemistry to the Oxygen Reduction Reaction (ORR) was discussed. The catalytic ability of the complex to reduce oxygen was measured and preliminary results showed comparable activity to the previously studied oxygen reduction cobalt catalysts.
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A Computational Analysis of Supported and Unsupported Group 6 Transition Metal-Metal Bonds Based on the Natural Orbitals for Chemical Valence (NOCV) and the Extended Transition State (ETS) Techniques
A computational study has been carried out on the nature of the metal-metal bond of group 6 transition metal complexes based on the extended transition state (ETS) and natural orbitals for chemical valence (NOCV) methods. The analysis of the unsupported triple (M2L6) and quadruple (M2L2L´2; …
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Ligand Cooperative Iridium PCP Complexes for Small Molecule Activation
… the most fundamental components to synthetic chemistry, acting as the building blocks from which larger, more complex compounds are made. These simple molecules are also important in of themselves, sometimes as fuels, greenhouse gases, the water we drink, or the air we breathe. Studying the …
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Complex Formation of Pb(II) with Cysteine, Penicillamine and N-acetylcysteine
The mechanism of lead poisoning and interest in metal toxicity has been a growing area of study since the late 1950s. In order to gain insight on how toxic metals behave physiologically, simple molecules can first be used to model the environments. Complex formation between Pb(II) and …
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Development of Functional DNA -Based Sensors and Investigations Into Their Mechanism
The starting point towards the development of a successful functional nucleic acid-based sensor is its isolation and this is done through in vitro selection. In vitro selection to isolate DNAzymes for Hg2+ and Cd2+ and the use of negative selections to overcome Pb 2+ interference at various stages …
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Metalloprotein Engineering Using Heme Protein Scaffolds to Investigate the Oxidation of Endogenous Aromatic Amino Acids and Exogenous Substrates
Protein engineering by rational design has been used to study heme proteins and artificial Mn-salen containing metalloenzymes using heme protein scaffolds. Heme proteins perform a wide variety of functions including the catalysis of numerous different reactions. Some of the structural features …
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Nanostructured Materials Prepared With Ultrasound
… to be an excellent method to produce organic-inorganic hybrid materials. Nanoporous silica spheres incorporated with various organic dyes are synthesized by USP and utilized in colorimetric sensing arrays for the identification of aliphatic amines. Further usefulness of USP is demonstrated in …
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Synthesis and Characterization of I. Organometallic Amidophenolate Complexes II. Cyanometallate Frameworks
Lastly, the reactivity of organometallic complexes with non-innocent ligands (NIL) was examined. Treatment of PtCl2(diene) with the deprotonated catecholate or amidophenolate ligands afforded the corresponding Pt(NIL)(diene) complexes. The complexes Pt(tBAFPh)(COD), Pt(tBAFPh)(nbd), and Pt(O2C …
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Palladium-Copper-Polyvinylpyrrolidone Colloids: Catalysts and Catalyst Precursors for Nitrate Reduction and Related Reactions
Pd/PVP catalyzed H-D exchange in substituted pyridines and other nitrogen containing heterocyclic compounds was followed using 1H-NMR spectroscopy. Substitution at the position alpha to the endocyclic nitrogen was favored for the majority of compounds studied.
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Synthesis and Coordination Complexes of Bis-Pocket Siloxyporphyrins
A high yield synthetic route for an alkylthiolate-tailed bis-face protected iron porphyrin was developed. The high stability of this compound is likely due to the protection from the siloxy pocket around the thiolate tail. Very similar rhombic, high spin EPR spectra for this model compound and the …
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Steric and Electronic Effects Induced by Ancillary Ligand Substitutions on Cyclopentadienyl Osmium Complexes
To understand these variances, the molecular geometries of several osmium(II) and osmium(IV) complexes were investigated. (C5H5)Os(dmpm)Br reacts with NaOMe in refluxing methanol to afford the monohydride compound (C5H5)Os(dmpm)H, which can be protonated with HBF 4·Et2O to afford …
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Organoosmium(IV) Hydroxo Complexes and the Synthesis of Heterobimetallic Catalysts for Aerobic Alcohol Oxidation
Chapter 4. The compounds dibenzoylmethane and N-phenylsalicylaldimine react with VOCl3 in toluene to generate complex V(O)Cl2(dbm) (dbm =C6H5C(O)CHC(O)C 6H5) and a complex of the empirical formula C13H 11Cl3NO2V. The square pyramidal complex V(O)Cl 2(dbm) is a black solid that is stable in …
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