Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data

Hübschle, Christian B.; Dittrich, Birger; Grabowsky, Simon; Messerschmidt, Marc; Luger, Peter (2008). Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data. Acta crystallographica. Section B - Structural science, 64(3), pp. 363-374. Wiley-Blackwell 10.1107/S0108768108005776

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From a high-resolution X-ray data set (sin theta/lambda = 1.1 A(-1)) measured at 20 K the electron-density distribution of the nucleoside thymidine was derived by a classical multipole refinement and by application of the invariom formalism. Owing to the presence of the heteroaromatic thymine ring system two invariom models were compared which considered the nearest and next-nearest neighbors for the invariom assignments. Differences between the two invariom models were small for the bond topological and atomic properties - about five times smaller than differences with the classical multipole refinement. Even the latter differences are in the uncertainty ranges which are commonly observed in experimental charge-density work and were found in molecular regions involved in intermolecular contacts. The application of the constrained wavefunction-fitting approach allowed the electron localization function (ELF) to be obtained from the experimental X-ray data, which was graphically represented and topologically analyzed. ELF basin populations were derived from experiment for the first time. The electron populations in the disynaptic valence basins were related quantitatively to bond orders.

Item Type:

Journal Article (Original Article)

Division/Institute:

08 Faculty of Science > Departement of Chemistry and Biochemistry

UniBE Contributor:

Grabowsky, Simon

Subjects:

500 Science > 570 Life sciences; biology
500 Science > 540 Chemistry

ISSN:

0108-7681

Publisher:

Wiley-Blackwell

Language:

English

Submitter:

Simon Grabowsky

Date Deposited:

05 Feb 2020 16:33

Last Modified:

05 Feb 2020 16:43

Publisher DOI:

10.1107/S0108768108005776

BORIS DOI:

10.7892/boris.138499

URI:

https://boris.unibe.ch/id/eprint/138499

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