Structural Chemistry

1. Front Matter

   Pages i-xxx

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2. Atomic Structure and Quantum Mechanics

   • Fanica Cimpoesu, Mihai V. Putz, Marilena Ferbinteanu

   Pages 1-106

3. Wave Function Theories and Electronic Structure Methods: Quantum Chemistry, from Atoms to Molecules

   • Fanica Cimpoesu, Mihai V. Putz, Marilena Ferbinteanu

   Pages 107-220

4. Density Functional Theory: From Conceptual Level Toward Practical Functionality

   • Fanica Cimpoesu, Mihai V. Putz

   Pages 221-289

5. Bond! Chemical Bond: Electronic Structure Methods at Work

   • Fanica Cimpoesu, Mihai V. Putz, Marilena Ferbinteanu

   Pages 291-388

6. New Keys for Old Keywords: Hybridization and Aromaticity, Graphs and Topology

   • Marilena Ferbinteanu, Fanica Cimpoesu, Mihai V. Putz

   Pages 389-501

7. Coordination Bonding: Electronic Structure and Properties

   • Fanica Cimpoesu, Marilena Ferbinteanu

   Pages 503-612

8. The Modeling in Molecular Magnetism

   • Marilena Ferbinteanu, Fanica Cimpoesu

   Pages 613-679

9. Bonding in Rings and Clusters

   • Marilena Ferbinteanu, Fanica Cimpoesu, Mihai V. Putz

   Pages 681-723

10. Add on. The Bondon: A New Theory of Electron Effective Coupling and Density Ensembles

    • Mihai V. Putz

    Pages 725-782

11. Back Matter

    Pages 783-802

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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.

• 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

“This impressive and hefty text offers a modern overview of quantum chemistry applied to systems ranging from single atoms to inorganic complexes to clusters. … Each chapter is followed by an extensive bibliography, and the plentiful illustrations are excellent. The scholarly apparatus consists of an appendix on atomic two-electron integrals and a thorough index. … Summing Up: Recommended. Graduate students through faculty and professionals.” (H. Goldwhite, Choice, Vol. 56 (03), November, 2018)​

• West University of Timişoara & National Institute of Research and Development for Electrochemistry and Condensed Matter Timişoara (INCEMC), Timişoara, Romania

  Mihai V. Putz

• Institute of Physical Chemistry “Ilie Murgulescu”, Bucharest, Romania

  Fanica Cimpoesu

• Department of Inorganic Chemistry, University of Bucharest, Bucharest, Romania

  Marilena Ferbinteanu

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 fellowship (Prof. Herbert Roesky) and in 2004 with the Japan Society for Promotion Science fellowship (Prof. Masahiro Yamashita). She had several postdoctoral stages in Germany (Institute of Inorganic Chemistry, Göttingen, 2001) and in Japan (Ochanomizu University, Prof. Yutaka Fukuda, 2002; Tokyo Metropolitan University, Prof. Masahiro Yamashita and Hitoshi Miyasaka, 2003). In 2010 she won the first UEFISCDI-PCCE grant competition. She promoted advanced structural-property correlations combining the experiment, structural and applied coordinative chemistry, magnetic and optic properties with theory.

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