Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?

To study the experimental electronic structure, the exact position of the nonhydrogen atoms in the starting geometry is necessary. In this paper, we compare the results of the experimental electronic structure obtained using the full data set [low-order (sinθ/λ < 0.7 Å<sup>-1</sup>) together with high-order (sinθ/λ > 0.7 Å<sup>-1</sup>) diffraction data] and the results based on low-order reflections only. The initial geometry and atomic displacement parameters were obtained from NospherA2 software when using low-order data. If this approach is meaningful, it reduces the measurement to data acquisition time by a factor of 7:1. Thus showing a promise to make experimental studies of electronic structure widely accessible.

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Journal
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials
Published
2025-02-26
DOI
https://doi.org/10.1107/s2052520625000629
Primary Topic
Scientific Research and Discoveries
Type
article
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article

Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?

Jozef Kožı́šek, Andrej Hlinčík, Lukáš Bučinský, Martin Breza
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials
Scientific Research and Discoveries
article

Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?

Jozef Kožı́šek, Andrej Hlinčík, Lukáš Bučinský, Martin Breza
article en

Abstract

To study the experimental electronic structure, the exact position of the nonhydrogen atoms in the starting geometry is necessary. In this paper, we compare the results of the experimental electronic structure obtained using the full data set [low-order (sinθ/λ < 0.7 Å<sup>-1</sup>) together with high-order (sinθ/λ > 0.7 Å<sup>-1</sup>) diffraction data] and the results based on low-order reflections only. The initial geometry and atomic displacement parameters were obtained from NospherA2 software when using low-order data. If this approach is meaningful, it reduces the measurement to data acquisition time by a factor of 7:1. Thus showing a promise to make experimental studies of electronic structure widely accessible.

Acta Crystallographica Section B Structural Science Crystal Engineering and MaterialsVol. 81(2)
Slovak University of Technology in Bratislava (SK)
Openalex Percentile: Top 97%
Scientific Research and Discoveries
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Is it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data? — Jozef Kožı́šek, Andrej Hlinčík, et al. · Acta Crystallographica Section B Structural Science Crystal Engineering and Materials (2025) | TGRS Research Map | TGRS