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New and groundbreaking applications of conceptual quantum chemistry
This groundbreaking book is about chemical bonds, their intrinsic energies, and the corresponding dissociation energies relevant to reactivity problems. It is the first book dedicated to conceptual quantum chemistry that helps researchers understand chemical principles and predict chemical properties based on the relationship between intrinsic and dissociation energies. It therefore offers new insights into how the environment of a molecule can modify its destiny.
The book is divided into three sections:
Section One,
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Produktbeschreibung
New and groundbreaking applications of conceptual quantum chemistry

This groundbreaking book is about chemical bonds, their intrinsic energies, and the corresponding dissociation energies relevant to reactivity problems. It is the first book dedicated to conceptual quantum chemistry that helps researchers understand chemical principles and predict chemical properties based on the relationship between intrinsic and dissociation energies. It therefore offers new insights into how the environment of a molecule can modify its destiny.

The book is divided into three sections:

Section One, Charge Distributions, defines the quantum mechanical variables used in a formula that features the electronic charges carried by bond-forming atoms. The author describes the partitioning of ground-state atoms into core and valence regions in real space as well as a similar core-valence partitioning in molecules. Next, atomic charges are discussed, followed by their correlationwith NMR shifts. Lastly, the author offers a brief investigation of the ionization of alkanes and population analyses.

Section Two, Chemical Bonds. Energy Calculations, presents thermochemical formulas and the description of saturated systems. Next, the author examines the derivation for unsaturated systems and discusses the energy of dissociation.

Section Three, Applications, compares calculated and experimental enthalpy results for a body of 224 molecules. Examples of applications to deoxyadenosine and deoxyguanosine help readers understand the depurination of DNA structures that occurs with cancer.

All formula derivations were developed in the author's laboratories and are presented in their entirety. Atomic Charges, Bond Properties, and Molecular Energies opens new avenues of investigation for researchers and students who use quantum chemical techniques, including organic chemists, biochemists, molecular biologists, materials scientists, and nanoscientists.
Autorenporträt
S-Ndor Flisz-r, PhD, is Emeritus Professor of Chemistry at the UniversitÚ de MontrÚal. His research focuses on thermodynamics and quantum chemistry. Dr. Fliszßr is the author of more than 140 publications, including two books. He has been an invited lecturer at the University of Ottawa, UniversitÚ Pierre et Marie Curie, UniversitÚ de Reims Champagne-Ardenne, UniversitÓ degli Studi di Napoli Federico II, and UniversitÓ della Calabria.
Rezensionen
"Chapters offer interesting discussions on a variety of topics such as zero point and heat content energies, bond energy, intrinsic energy, and reorganizational energy. The author also provides a generous section of applications to organic molecules." ( CHOICE , March 2010)