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Author:   E. Bergmann ,  A. Pullman
Publisher:   Springer
Imprint:   Kluwer Academic Publishers
Edition:   1975 ed.
Volume:   6
Dimensions:   Width: 19.50cm , Height: 3.10cm , Length: 26.00cm
Weight:   1.295kg
ISBN:  

9789027705549

ISBN 10:   9027705542
Pages:   582
Publication Date:   28 February 1975
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

Molecular Electrostatic Potentials — A Tool for Studying Biochemical Protonation Reactions.- Large-Scale CI Calculations for Studies of Energy Surfaces in Chemical Reactions.- Potential Energy Surfaces for Molecular Rearrangement.- Energy and Chemical Change — Energy Disposal and Energy Consumption in Elementary Chemical Reactions.- A Group Theory for Fluxional Systems — Permutation Symmetry and Carbonium Ions.- Localizability of Electrons and Chemical Reactivity.- Acid-Base Equilibrium of Conjugated Molecules in their First Excited States.- The Virial Partitioning Method.- On Least-Motion Analysis of Reaction Pathways.- Description of the Diradical State by the Direct Minimization Method.- Study of the Electronic Structure of Molecules — The Long Bottleneck.- SCF and CI Calculations of Bimolecular Reaction Surfaces.- Multiplicity Change During Thermal Dissociation.- The Oxirene Intermediate in the Ketene-Methylene + CO System.- Semi-Empirical CI Calculation of the Forbidden Reaction Path — The Least-Motion Dissociation of Ethylene to Form Methylenes.- Non-Empirical Calculations on Model Systems Containing Molecular Nitrogen or Carbon Monoxide.- Theoretical Studies on Donation and Back-Donation in Transition Metal Complexes.- Construction of Scattering Potentials for Electron- Molecule Encounters at Near-Thermal Energies.- Role of Partially Occupied d-Orbitals of Onium-Type Compounds in the Catalytic Activation of Molecular Oxygen.- Potential Curves for Proton Transfer Along Hydrogen Bonds.- Ab Initio Investigation of the Simultaneous Motion of Protons in the Hydrogen Bonds of the Cyclic Dimer of Formamide.- Semi-Empirical Calculations of the Activation Energies of Exchange Reactions R1. + R2H ? R2. + R1H (R = Alkyl).- A Theoretical Study on the Formationand Decomposition Mechanisms of Some Three-Membered Ring Systems.- Non-Planar Cyclopropylcarbinyl Cations — A Theoretical Treatment.- Subjacent Orbital Control and Superjacent Orbital Control.- Models for Homoaromatic Stability.- A Theoretical Study of the Reaction Mechanisms in Some Cyclo-Addition Reactions.- Ab Initio Calculations for Electrocyclic Reactions.- Influence of Correlation on the Calculation of the Energy Barrier for Nucleophilic Substitutions.- Charge Polarization—Induced Mixing of MO’s in Some Organic Reactions.- The Electrostatic Potential of the First Singlet and Triplet Excited States of Thymine.- Nucleophilic and Electrophilic Substitution Reactions of Purines.- Reactivity Maps for Flavins.- Study of the Influence of Attacking Ions and Dipoles on the Reactivity of Conjugated Systems.- The Geometry of the a Complex in an Electrophilic Aromatic Substitution Reaction.- CNDO/2 Calculations of Rotational Potential-Energy Functions, Internal Energies and Entropies of Some Methylbenzenes.- Electronic Aspects of the Bifunctional Catalysis of Glucose Mutarotation and Implications for Enzyme Catalysis.- The Structural Chemistry of Neural Transmission Systems.- Characterization of Drug Reactivity in Cholinergic Systems by Molecular Interaction Potentials.- Conformation and Reactivity of Two ?-Adrenergic Drugs: INPEA and Isoproterenol.- Quantum Chemical and Theoretical Techniques for the Understanding of the Action of Drugs Which Affect the Central Nervous System — Antipsychotics, Narcotics and Narcotic Antagonists.- Pharmacological Agent Design through Measurement of Glutathione Reactivity.- On Helix Formation in Polypeptides.- Concluding Remarks.

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