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Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm
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Habershon, Scott and Zewail, A. H. (2006) Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm. ChemPhysChem, Vol. 7 (No. 2). p. 353. doi:10.1002/cphc.200500532 ISSN 1439-7641.
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Official URL: http://dx.doi.org/10.1002/cphc.200500532
Abstract
A global optimization strategy, based upon application of a genetic algorithm (GA), is demonstrated as an approach for determining the structures of molecules possessing significant conformational flexibility directly from gas-phase electron diffraction data. In contrast to the common approach to molecular structure determination, based on trial-and-error assessment of structures available from quantum chemical calculations, the GA approach described here does not require expensive quantum mechanical calculations or manual searching of the potential energy surface of the sample molecule, relying instead upon simple comparison between the experimental and calculated diffraction pattern derived from a proposed trial molecular structure. Structures as complex as all-trans retinal and p-coumaric acid, both important chromophores in photosensing processes, may be determined by, this approach. In the examples presented here, we find that the GA approach con determine the correct conformation of a flexible molecule described by I I independent torsion angles. We also demonstrate applications to samples comprising a mixture of two distinct molecular conformations. With these results we conclude that applications of this approach ore very promising in elucidating the structures of large molecules directly from electron diffraction data.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | ChemPhysChem | ||||
Publisher: | Wiley - V C H Verlag GmbH & Co. KGaA | ||||
ISSN: | 1439-7641 | ||||
Official Date: | February 2006 | ||||
Dates: |
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Volume: | Vol. 7 | ||||
Number: | No. 2 | ||||
Page Range: | p. 353 | ||||
DOI: | 10.1002/cphc.200500532 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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