Structural Chemistry [electronic resource] : Principles, Methods, and Case Studies /
Putz, Mihai V.author.
Cimpoesu, Fanica.author.
Ferbinteanu, Marilena.author.
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.
Includes bibliographical references and index.
Atomic Structure and Quantum Mechanics -- Wave Function Theories and Electron Structure Methods. Quantum Chemistry, from Atoms to Molecules -- Density Functional Theory: from conceptual level towards practical functionality -- Bond! Chemical Bond. Electron Structure Methods at Work -- New keys for Old Keywords. Hybridization and Aromaticity, Graphs and Topology -- The Coordination Bonding. Electronic Structure and Properties -- The Modelling in Molecular Magnetism -- Bonding in Rings and Clusters -- Add on. The Bondon-a new theory of electron effective coupling and density ensembles.
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.
Chemistry, Physical and theoretical.
Structural materials.
Physical chemistry.
Theoretical and Computational Chemistry.
Structural Materials.
Physical Chemistry.