Development of spin‐contrast‐variation neutron powder diffractometry for extracting the structure factor of hydrogen atoms

A spin‐contrast‐variation neutron powder diffractometry technique that extracts the structure factor of hydrogen atoms, i.e. the contribution of hydrogen atoms to a crystal's structure factor, has been developed. Crystals of l‐glutamic acid were dispersed in a d‐polystyrene matrix containing 4‐...

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Published inJournal of applied crystallography Vol. 54; no. 2; pp. 454 - 460
Main Authors Miura, Daisuke, Kumada, Takayuki, Sekine, Yurina, Motokawa, Ryuhei, Nakagawa, Hiroshi, Oba, Yojiro, Ohhara, Takashi, Takata, Shin-ichi, Hiroi, Kosuke, Morikawa, Toshiaki, Kawamura, Yukihiko, Ohishi, Kazuki, Suzuki, Jun-ichi, Miyachi, Yoshiyuki, Iwata, Takahiro
Format Journal Article
LanguageEnglish
Published 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.04.2021
Blackwell Publishing Ltd
Subjects
Crystal structure
Crystals
Diffraction
dynamic nuclear polarization
Glutamic acid
Hydrogen
Hydrogen atoms
neutron powder diffractometry
Neutrons
Polarization
Polystyrene
Polystyrene resins
Powder
Protons
spin contrast variation
Structure factor
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Summary:A spin‐contrast‐variation neutron powder diffractometry technique that extracts the structure factor of hydrogen atoms, i.e. the contribution of hydrogen atoms to a crystal's structure factor, has been developed. Crystals of l‐glutamic acid were dispersed in a d‐polystyrene matrix containing 4‐methacryloyloxy‐2,2,6,6,‐tetramethyl‐1‐piperidinyloxy to polarize their proton spins dynamically. The intensities of the diffraction peaks of the sample changed according to the proton polarization, and the structure factor of the hydrogen atoms was extracted from the proton‐polarization‐dependent intensities. This technique is expected to enable analyses of the structures of hydrogen‐containing materials that are difficult to determine with conventional powder diffractometry. A spin‐contrast‐variation neutron powder diffractometry technique is developed, where the coherent scattering length of hydrogen is controlled by proton polarization. This technique extracts the hydrogen structure factor, i.e. the contribution of hydrogen atoms to a crystal's structure factor.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576721000303