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Theoretical and Computational Models for Organic Chemistry

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概要 The papers in this volume were presented at the NATO Advanced Study Institute held in Porto Novo, Portugal, August 26 - September 8, 1990. The Institute has been able to cover a wide spectrum of the T...heoretical and Computational Models for organic molecules and organic reactions, ranging from the ab initio to the more empirical approaches, in the tradition established in the previous Institutes at S. Feliu de Guixols (Spain) and Altinoluk (Turkey). The continuity with this work was achieved by inviting half of the lecturers present in those meetings. But other important subjects were also covered at Porto Novo by new lecturers, both from universities and the industry. Molecular Mechanics, Protein Structure and Unidimensional Models were introduced by the first time. The concept of building on the expertise already acquired and available, both in terms of methods and contents, to develop in new directions, was appreciated by participants and lecturers. The Institute first considered the fundamentals of molecular orbital computations and ab initio methods and the construction of Potential Energy Surfaces. These subjects were further explored in several applications related with optimization of equilibrium geometries and transition structures. Practical examples were studied in Tutorial sessions and solved in the computational projects making use of the Gaussian 88 and Gaussian 90 programs. Empirical models can be complementary to the quantum-mechanical ones in equilibrium geometry optimizations.続きを見る
目次 Chemistry as an exact science
Computational bottlenecks in molecular orbital calculations
Variational transition state theory calculations of concerted hydrogen atom tunneling in water clusters and formaldehyde
water clusters
Double many-body expansion potential energy surface for O4(3A), dynamics of the O(3P) + O3(1A1) reaction, and second virial coefficients of molecular oxygen
The self-consistent reaction field model for molecular computations in solution
New symmetry theorems and similarity rules for transition structures
A topological analysis of macromolecular folding patterns
Molecular mechanics
Predicting the three-dimensional structure of proteins by homology-based model building
Understanding chemical reactivity through the intersecting-state model
The states of an electron pair and photochemical reactivity
Ab-initio modelling of chemical reactivity using MC-SCF and VB methods
The supra-supra mechanism of forbidden and allowed cycloaddition reactions: an analysis a VB model
Excited state proton transfer reactions
An exploratory study to correlate experimental and theoretical acidities of organic molecules
Molecules with 'volcanic' ground hypersurfaces. Structure, stability and energetics
Molecular hydrogen as a ligand in transition metal complexes
Molecular orbital studies of reductive elimination reactions
Laboratory projects in computational organic chemistry.
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登録日 2020.06.27
更新日 2020.06.28