A systematic algorithm capable to yield open molecular knots: Application to alkanes, polyethylene oxides and peptides
| Autor: | Ioannis N. Demetropoulos, Christos S. Krinas |
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| Rok vydání: | 2007 |
| Předmět: |
Steric effects
Quantitative Biology::Biomolecules Materials science General Physics and Astronomy Polyethylene Condensed Matter::Materials Science chemistry.chemical_compound chemistry Chain (algebraic topology) Computational chemistry Ab initio quantum chemistry methods Yield (chemistry) Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry Algorithm |
| Zdroj: | Chemical Physics Letters. 433:422-426 |
| ISSN: | 0009-2614 |
| Popis: | We propose an algorithm that is capable to produce open knotted alkanes, polyethylene oxides and peptides with high or low steric energy at will. The proposed method is quite efficient for small chain lengths, where all other methods fail. The results are validated by applying high level ab initio calculations for selected molecular knots (HF, DFT and MP2). These compounds present substantial interest in the design of new high-tech materials with specific properties. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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