Metal elements are indispensable for maintaining biological functions in a living body. These metal elements change their chemical nature depending on their redox states and act as not only essential elements but can become harmful cofactors inducing disease depending on the conditions in the living environment. Examination of the molecular mechanisms relating to metal elements by physicochemical approaches is crucial for understanding structural and functional roles of the metal elements. From this viewpoint, our laboratory researches the interactions of metal elements with various environmentai molecules including dietary fibres, plant pigments, protein complexes, and toxic pollutants, by using spectroscopy, calorimetrie analysis, and theoretical calculations. The focus of Physical Chemistry is on the chemical and physical properties of molecules and molecular assemblies, together with their behaviour in (bio)chemical processes, their interactions in complex systems, and their phase and interfacial behaviour. Nature can be taken as an example for studying and synthesising new compounds with interesting chemical or physical properties, so that they can be used in applications ranging from LCDs, biosensors or to improve properties of food. Attention is paid to the design and synthesis of compounds with special properties (e.g. with respect to phase behaviour). Advanced techniques are used to deal with research issues ranging from fundamental subjects like supramolecular structures, association colloids, 'surface forces' and wetting of interfaces, to more applied ones such as the development of organic solar-energy cells, stabilisation aspects in food technology, environmentai technology and (bio)nanotechnology. Water molecules have unusual chemical and physical properties. Water can exist in all three states of mattei at the same time: liquid, gas, and solid. Water has many unusual properties because of its polar covalent bonds. Oxygen has a larger electronegativity than hydrogen, so the electron pairs are pulled in closer to the oxygen atom, giving it a partial negative charge. Subsequently, both of the hydrogen atoms take on a partial positive charge.
Recent trends in environmental regulatory strategies rely on predictive modelling to carry out complex scientific assessments required for defensible regulations. New models used in these assessments will require huge arrays of input data, however many of these data inputs are currently unavailable or not easily measured.
In this book we briefly review the methodologies of environmental effects with emphasis on continuum solvent effect models and on interphase partitioning. We also focus attention on simpler methods that are easily applicable to larger models of complex biological processes. The applications of the described methods to various problems in chemistry and biology are listed, and selected examples of application of the methods on the description of environmental effects are given.

Preface (vii)

1. Introduction · Molecular Spectroscopy · Atomic Structure · Atomic Theory 1

2. Molecular Property · Chemical Property · Examples of Chemical Properties · Enthalpy of Formation · Physical Property · Chemical Structure · Material Equilibrium · Molecule Dynamics · Potentials in MD Simulations · Graphics Card as a Hardware for MD Simulations 41

3. Spectroscopy of Molecule · Infrared Spectroscopy · Nuclear Magnetic Resonance Spectroscopy · Molecular Vibrations and Force Constants · Quantum Mechanics · Quantum Logic 79

4. Chemical Bond · Resonant Bonding · Representations .Metallic Bond · Intermolecular Bonding · Intermolecular Force · The Equivalent Bond Orbital Model and the Interpretation of PE Spectra · Molecular Orbital Diagram 150

5. Penning Ionization-The Outer Shape of Molecules · Molecular Geometry · The Meaning and Distribution of Atomic Charges in Molecules · Partial Charge · Electron Spectroscopy for Chemical Analysis (ESCA)-Basic Features and Their Model Description · Experimental Momentum -Space Chemistry by (e,2e) Spectroscopy · Atomic and Molecular Astrophysics · Surface Chemistry 212

6. Electrochemical Systems · Principles · DielectricSpectroscopy · Spectroscopy and Photochemistry · Organic Photochemistry · Photochemical Logic Gate · Electron Configuration · Molecular Electronic Structure 242

Bibliography 285

Index 287

Dr.Nellie Kraum has more than 25 years of experience as a lecturer of Chemistry and Physics, including 15 years of chemical research project head. She has done PhD in chemistry degrees from theNHTV Breda University, Holland. She also has extensive teaching experience ranging from academics to hands-on workshops.

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