Structural Chemistry, 1st ed. 2018 Principles, Methods, and Case Studies
Langue : Anglais
Auteurs : Putz Mihai V., Cimpoesu Fanica, Ferbinteanu Marilena
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.
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.
Mihai V. Putz is currently an Associate Professor of theoretical and computational physical chemistry at the West University of Timisoara, Romania. He has an interdisciplinary training and research experience in physics, chemistry and spectroscopy and has been involved in numerous postdoctoral projects at the University of Calabria, Italy and in the Free University of Berlin, Germany. He has made valuable contributions to computational, quantum, and physical chemistry through seminal works published in numerous international journals. He is also a member of many professional societies and has received several national and international awards. In 2010 Mihai V. Putz was declared through a national competition the Best Researcher of Romania, while in 2013 he was recognized among the first Dr.-Habil. in Chemistry in Romania. From 2014 he became a full member of International Academy of Mathematical Chemistry.
Fanica Cimpoesu graduated from the University of Bucharest. His PhD work, under the guidance of I. B. Bersuker, was dedicated to the orbital models of vibronic effects. Self-didactically, he approached several other topics such as organometallic stereochemistry and molecular magnetism, continuously enlarging his research area. The trademark of Fanica Cimpoesu's work is finding new methodological clues and heuristic viewpoints at the borderline between theory, computation and experimental chemistry. Research stages at the universities of Leuven (Prof. A. Ceulemans), Tokyo (Prof. K. Hirao) and Fribourg (Prof. C. A. Daul) are acknowledged as emulative events in his curriculum vitae.
Marilena Ferbinteanu is an Associate professor at the University of Bucharest, Faculty of Chemistry, Inorganic Chemistry Department. She graduated and received her MS, PhD degrees in inorganic chemistry, at the same university. In 1999 she was awarded with the Alexander Von Humboldt fell
Takes a multidisciplinary approach to chemistry
Is useful for experimentalists and theoreticians alike
Written by eminent academics and international researchers
Date de parution : 12-2018
Ouvrage de 802 p.
15.5x23.5 cm
Date de parution : 04-2018
Ouvrage de 802 p.
15.5x23.5 cm
Thèmes de Structural Chemistry :
Mots-clés :
Structural chemistry; Cluster Chemistry; Coordination Chemistry; Quantum Chemistry; Atomic structure; Electronic Structure; Molecular Magnetism; Wave function; Density Functional Theory; Electronegativity; Hard and Soft Acid and Base; HSAB theory; Hybridization and Aromaticity; Orbital hybridisation; Aromaticity; Thermochromism; Spin transition; Atomic and Molecular Orbitals; Valence Bond Theory; Coordination bonding
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