Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry
October 12-13, 1987
(Sprache: Englisch)
Cycloadditions are a very important class of reactions, which can be 1 used to obtain compounds of various ring sizes . Although these ,2 react? been largf: nvnntigated expnnivnntntit consi:fn ee f, :~oversy still fgeir mechanism, A reaction gene' ves the...
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Cycloadditions are a very important class of reactions, which can be 1 used to obtain compounds of various ring sizes . Although these ,2 react? been largf: nvnntigated expnnivnntntit consi:fn ee f, :~oversy still fgeir mechanism, A reaction gene' ves the formaci new (J bonds between the reactants at the expense of n bonds. For such processes it is possible to postulate three different mechanisms: i) a synchron.ous concerted approach involving a cyclic transition state (TS) new bonds formed extent: ii)a neynchronous co:,:':" m:"chanism in whict fWO disticc to changes in e:f,me occurring the reactants and the single TS and the others mainly between the TS and products. iii) a two-step process, which occurs in two kinetically distinct steps via a ghnntical intermedintn Renect! gene computed the petential enerse or the ies of prototype tion reaction:f 4a i) the [2+2] cycloadditions H2C=CH2 + H C=CH , H C=O + H C=O,':b 2 2 2 2 H2 = 2 + O=O:4c C CH ii) the 1,3 dipolar cycloaddition HCNO + HC=CH, HCNO + H2C=CH2, H2CNHO 4d + H2C=CHd' 4e iii) cgdoaddition H C=CH . 2 2 have been potential enenpd th (STO-3G)5 ab-ini techniques f:ntcnged (4-31G)6 basis sets. All critical points have been fully optimized 7 using MC-SCF gradient techniques and characterized by diagonalizing 35 the related Hessian matrices computed using finite differences.
Inhaltsverzeichnis zu „Proceedings of the First Donegani Scientific Workshop on Strategies for Computer Chemistry “
Preface.- Welcome Address.- The Why's of this Workshop.- Development of Potential Energy Functions for Use in Conformational Analysis.- Theoretical Studies of the Energetics and Dynamics of the Aqueous and Ionic Environment about Proteins: Crystals of Streptomycess Griseus Protease A.- Bond Lengths in Transition Structures and Intermediates of Cycloaddition Reactions.- Some Aspects of Computational Polymer Quantum Chemistry.- Ab Initio Configuration Interaction Study of Electronic and Geometric Structure of Alkali Metal Clusters.- WIZARD: Artificial Intelligence and Conformational Analysis.- State of the Art iji Vibrational Dynamics of Large Molecules.- Density Functional Theory and First-Principles Pseudopotentials: Two Important Tools in Solid-State Theory.- Autodeductive Modeling and Optimization in Chemometrics.- Statistical Distribution of Molecular Conformations and its Application in QSAR Research.- Molecular Chain Flexibility and Phase Transitions in Polymers.- General Aspects of Computer-Aided Synthesis Planning.- Detection and Structural Description of the Deepest Minima in a Potential Energy Hypersurface.- Monte Carlo Simulation of the Solvation of a Ribonucleotide.- Round Table Discussion on The Organization of a Molecular Modeling Group in a Chemical Industry.- Author Index.
Bibliographische Angaben
- 1989, 276 Seiten, Maße: 16 x 24,1 cm, Gebunden, Englisch
- Herausgegeben: Camillo Tosi
- Verlag: Springer Netherlands
- ISBN-10: 9027728321
- ISBN-13: 9789027728326
- Erscheinungsdatum: 31.12.1988
Sprache:
Englisch
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