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Chemical and biochemical reactivity : proceedings of an international symposium held in Jerusalem, 9-13 April 1973

Author: Ernst David Bergmann; Bernard Pullman
Publisher: Jerusalem : Israel Academy of Sciences and Humanities ; Boston : Distributed by D. Reidel Pub. Co., 1974.
Series: Publications of the Israel Academy of Sciences and Humanities, Section of Sciences; Jerusalem symposia on quantum chemistry and biochemistry, v. 6.
Edition/Format:   Print book : Conference publication : EnglishView all editions and formats
Summary:

COMPARED WITH the first five Jerusalem Symposia on Quantum Chemistry and Biochem- istry, this sixth Symposium represents a step into a new and largely uncharted area: that of Chemical and Biochemical  Read more...

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Genre/Form: Conference papers and proceedings
Congresses
Congrès
Additional Physical Format: Online version:
Chemical and biochemical reactivity.
Jerusalem : Israel Academy of Sciences and Humanities ; Boston : distributed by D. Reidel Pub. Co., 1974
(OCoLC)644053772
Material Type: Conference publication
Document Type: Book
All Authors / Contributors: Ernst David Bergmann; Bernard Pullman
ISBN: 9027705542 9789027705549
OCLC Number: 1365357
Description: 580 pages : illustrations ; 28 cm.
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 Formation and 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.
Series Title: Publications of the Israel Academy of Sciences and Humanities, Section of Sciences; Jerusalem symposia on quantum chemistry and biochemistry, v. 6.
Responsibility: edited by Ernst D. Bergmann and Bernard Pullman.

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