Structural Chemistry

Description

This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials. Front Matter ....Pages i-xxx Atomic Structure and Quantum Mechanics (Fanica Cimpoesu, Mihai V. Putz, Marilena Ferbinteanu)....Pages 1-106 Wave Function Theories and Electronic Structure Methods: Quantum Chemistry, from Atoms to Molecules (Fanica Cimpoesu, Mihai V. Putz, Marilena Ferbinteanu)....Pages 107-220 Density Functional Theory: From Conceptual Level Toward Practical Functionality (Fanica Cimpoesu, Mihai V. Putz)....Pages 221-289 Bond! Chemical Bond: Electronic Structure Methods at Work (Fanica Cimpoesu, Mihai V. Putz, Marilena Ferbinteanu)....Pages 291-388 New Keys for Old Keywords: Hybridization and Aromaticity, Graphs and Topology (Marilena Ferbinteanu, Fanica Cimpoesu, Mihai V. Putz)....Pages 389-501 Coordination Bonding: Electronic Structure and Properties (Fanica Cimpoesu, Marilena Ferbinteanu)....Pages 503-612 The Modeling in Molecular Magnetism (Marilena Ferbinteanu, Fanica Cimpoesu)....Pages 613-679 Bonding in Rings and Clusters (Marilena Ferbinteanu, Fanica Cimpoesu, Mihai V. Putz)....Pages 681-723 Add on. The Bondon: A New Theory of Electron Effective Coupling and Density Ensembles (Mihai V. Putz)....Pages 725-782 Back Matter ....Pages 783-802