I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

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Conceptual density functional theory.

Atomic layer deposition(ALD), a chemical vapor deposition technique based on sequential self-terminating gas–solid reactions, has for about four decades been applied for manufacturing conformal inorganic material layers with thickness down to the nanometer range. Despite the numerous successful applications of material growth by ALD, many physicochemical processes that control ALD growth are not yet sufficiently understood. To increase understanding of ALD processes, overviews are needed not only of the existing ALD processes and their applications, but also of the knowledge of the surface chemistry of specific ALD processes. This work aims to start the overviews on specific ALD processes by reviewing the experimental information available on the surface chemistry of the trimethylaluminum/water process. This process is generally known as a rather ideal ALD process, and plenty of information is available on its surface chemistry. This in-depth summary of the surface chemistry of one representative ALD process aims also to provide a view on the current status of understanding the surface chemistry of ALD, in general. The review starts by describing the basic characteristics of ALD, discussing the history of ALD—including the question who made the first ALD experiments—and giving an overview of the two-reactant ALD processes investigated to date. Second, the basic concepts related to the surface chemistry of ALD are described from a generic viewpoint applicable to all ALD processes based on compound reactants. This description includes physicochemical requirements for self-terminating reactions,reaction kinetics, typical chemisorption mechanisms, factors causing saturation, reasons for growth of less than a monolayer per cycle, effect of the temperature and number of cycles on the growth per cycle (GPC), and the growth mode. A comparison is made of three models available for estimating the sterically allowed value of GPC in ALD. Third, the experimental information on the surface chemistry in the trimethylaluminum/water ALD process are reviewed using the concepts developed in the second part of this review. The results are reviewed critically, with an aim to combine the information obtained in different types of investigations, such as growth experiments on flat substrates and reaction chemistry investigation on high-surface-area materials. Although the surface chemistry of the trimethylaluminum/water ALD process is rather well understood, systematic investigations of the reaction kinetics and the growth mode on different substrates are still missing. The last part of the review is devoted to discussing issues which may hamper surface chemistry investigations of ALD, such as problematic historical assumptions, nonstandard terminology, and the effect of experimental conditions on the surface chemistry of ALD. I hope that this review can help the newcomer get acquainted with the exciting and challenging field of surface chemistry of ALD and can serve as a useful guide for the specialist towards the fifth decade of ALD research.

Surface chemistry of atomic layer deposition: A case study for the trimethylaluminum/water process

Helicates as Versatile Supramolecular Complexes.

Since the discovery of perchlorate in the ground and surface waters of several western states, there has been increasing interest in the health effects resulting from chronic exposure to low (parts per billion [ppb]) levels. With this concern has come a need to investigate technologies that might be used to remediate contaminated sites or to treat contaminated water to make it safe for drinking. Possible technologies include physical separation (precipitation, anion exchange, reverse osmosis, and electrodialysis), chemical and electrochemical reduction, and biological or biochemical reduction. A fairly unique combination of chemical and physical properties of perchlorate poses challenges to its analysis and reduction in the environment or in drinking water. The implications of these properties are discussed in terms of remediative or treatment strategies. Recent developments are also covered.

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Perchlorate Chemistry: Implications for Analysis and Remediation

Rapeseed oil methyl esters preparation using heterogeneous catalysts

FIRST PRINCIPLES Some Preliminaries The Electronic Structure of Atoms Structure and Bonding in Molecules Ionic Solids The Chemistry of Selected Anions Coordination Chemistry Solvents, Solutions, Acids and Bases The Periodic Table and the Chemistry of the Elements THE MAIN GROUP ELEMENTS Hydrogen The Group IA(1) Elements: Lithium, Sodium, Potassium, Rubidium and Cesium The Group IIA(2) Elements: Beryllium, Magnesium, Calcium, Strontium and Barium Boron The Group IIIB(13) Elements: Aluminum, Gallium, Indium and Thallium Carbon The Group IVB(14) Elements: Silicon, Germanium, Tin and Lead Nitrogen The Group VB(15) Elements: Phosphorus, Arsenic, Antimony and Bismuth Oxygen The Group VIB(16) Elements: Sulfur, Selenium, Tellurium and Polonium The Halogens: Fluorine, Chlorine, Bromide and Astatine The Noble Gases Zinc, Cadmium and Mercury THE TRANSITION ELEMENTS Introduction to Transition Elements: Ligand Field Theory The Elements of the First Transition Series The Elements of the Second and Third Transition Series Scandium, Yttrium, Lanthanum and the Lanthanides The Actinide Elements SOME SPECIAL TOPICS Metal Carbonyls and Other Transition Metal Complexes with TT-Acceptor (TT-Acid) Ligands Organometallic Compounds Stoichiometric and Catalytic Reactions of Organometallic Compounds Bio-Inorganic Chemistry Index.

Basic Inorganic Chemistry

Spectra and structures of metal-carbon monoxide compounds—II: Manganese and rhenium decacarbonyls☆

Kimia Anorganik Dasar

Partial table of contents: FIRST PRINCIPLES. Some Preliminaries. Structure and Bonding in Molecules. The Chemistry of Selected Anions. Solvents, Solutions, Acids, and Bases. THE MAIN GROUP ELEMENTS. Hydrogen. The Group IIA(2) Elements: Beryllium, Magnesium, Calcium, Strontium, and Barium. The Group IIIB(13) Elements: Aluminum, Gallium, Indium, and Thallium. The Group IVB(14) Elements: Silicon, Germanium, Tin, and Lead. The Group VB(15) Elements: Phosphorus, Arsenic, Antimony, and Bismuth. The Group VIB(16) Elements: Sulfur, Selenium, Tellurium, and Polonium. The Noble Gases. TRANSITION ELEMENTS. Introduction to the Transition Elements: Ligand Field Theory. The Elements of the Second and Third Transition Series. The Actinide Elements. SOME SPECIAL TOPICS. Organometallic Compounds. Bioinorganic Chemistry. Appendices. Glossary. Index.

F. Albert Cotton

Papers

Basic Inorganic Chemistry

Spectra and structures of metal-carbon monoxide compounds—II: Manganese and rhenium decacarbonyls☆

Kimia Anorganik Dasar

Solutions manual to accompany basic inorganic chemistry

Anorganická chemie : souborné zpracování pro pokročilé