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DOI: 10.1055/s-0029-1219930
Large Molecules - Small Energies: Challenges for Contemporary Quantum Chemistry
Publication History
Publication Date:
19 May 2010 (online)
Abstract
New developments in computational chemistry which allow an accurate treatment of large molecules are presented. Along with a short introduction to the theoretical methods, highlights of current applications in organic chemistry are given. The so-called ‘chemical accuracy’ is now often achievable when modern methods and sophisticated techniques are applied.
1 Introduction
2 Short Review of Theoretical Methods
3 Exemplary Applications
3.1 An Instructive Example: Alkane-Branching
3.2 Relative Stability of 5-Benzylimidazolidin-4-one Derivative Conformers
3.3 Dibenzocyclic[3.2.2]nonanes: Solvent Effects on Intramolecular van der Waals Interactions
3.4 Isomerizations of Large Molecules
3.5 Relative Energies of Epimeric Carbamate Complexes for Enantiomeric Excess Prediction
3.6 Fullerenes as Dihydrogen Storage Containers: Accurate Encapsulation Energies
4 Recommended Treatments
5 Conclusion
Key words
computational chemistry - theoretical methods - conformers - enantioselectivity - fullerenes
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