Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective
This graduate level text presents the first comprehensive overview of modern chemical valency and bonding theory, written by internationally recognised experts in the field. The authors build on the foundation of Lewis- and Pauling-like localized structural and hybridization concepts to present a book that is directly based on current ab-initio computational technology. The presentation is highly visual and intuitive throughout, based on the recognizable and transferable graphical forms of natural bond orbitals (NBOs) and their spatial overlaps in the molecular environment. The book shows applications to a broad range of molecular and supramolecular species of organic, inorganic and bioorganic interest. Hundreds of orbital illustrations help to convey the essence of modern NBO concepts for those with no extensive background in the mathematical machinery of the Schrdinger equation. This book will appeal to those studying chemical bonding in relation to chemistry, chemical engineering, biochemistry and physics.
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acceptor orbitals alkene analogous anion antibond approximation Bent's rule bond angles bond lengths bond orders bonding hybrids cation character charge transfer Chem chemical chemistry compared complexes compounds configuration conjugative coordination corresponding d-block dative delocalization depicted diagram donor donor-acceptor interactions effects electronegativity electrostatic elements equilibrium equivalent estimate example exhibit expected Figure formal geminal geometry H-bond hydrogen hyperbonding hyperconjugative hypervalent hypovalent idealized increased intermolecular ionic isomer kcal mol kcal mol"1 kcal mor1 leading Lewis base Lewis structure Lewis-like ligand lone pairs main-group molecular molecules monomer NAOs NLMO nonbonding normal-valent NRT bond orders occupancy optimized structure orthogonal overlap pattern perturbative Phys pi bond pi-type picture polarization potential-energy reaction resonance structures Section showing shown in Fig sigma sigma bonds similar species spin stabilization strong strongly symmetry Table theory three-center torsional transition metals transition-metal tu-bonding two-center valence values variations versus wavefunction