Ultrafast electron diffraction from transiently aligned asymmetric top molecules: Rotational dynamics and structure retrieval.

IF 4.7 Q2 MATERIALS SCIENCE, BIOMATERIALS ACS Applied Bio Materials Pub Date : 2022-10-17 eCollection Date: 2022-09-01 DOI:10.1063/4.0000163
Kyle J Wilkin, Yanwei Xiong, Haoran Zhao, Sri Bhavya Muvva, Sajib Kumar Saha, Martin Centurion
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Abstract

Ultrafast electron diffraction (UED) from aligned molecules in the gas phase has successfully retrieved structures of both linear and symmetric top molecules. Alignment of asymmetric tops has been recorded with UED but no structural information was retrieved. We present here the extraction of two-dimensional structural information from simple transformations of experimental diffraction patterns of aligned molecules as a proof-of-principle for the recovery of the full structure. We align 4-fluorobenzotrifluoride with a linearly polarized laser and show that we can distinguish between atomic pairs with equal distances that are parallel and perpendicular to the aligned axis. We additionally show with numerical simulations that by cooling the molecules to a rotational temperature of 1 K, more distances and angles can be resolved through direct transformations.

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瞬时排列的不对称顶分子的超快电子衍射:旋转动力学和结构检索。
气相中排列分子的超快电子衍射(UED)成功地检索到了线性和对称顶分子的结构。超快电子衍射也记录了不对称顶分子的排列,但没有检索到任何结构信息。我们在此介绍从对齐分子的实验衍射图样的简单变换中提取二维结构信息,作为恢复完整结构的原理证明。我们用线性偏振激光对 4-氟三氟甲苯进行配准,结果表明我们可以区分平行于配准轴和垂直于配准轴的等距离原子对。此外,我们还通过数值模拟表明,将分子冷却到 1 K 的旋转温度,可以通过直接变换分辨出更多的距离和角度。
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来源期刊
ACS Applied Bio Materials
ACS Applied Bio Materials Chemistry-Chemistry (all)
CiteScore
9.40
自引率
2.10%
发文量
464
期刊介绍: ACS Applied Bio Materials is an interdisciplinary journal publishing original research covering all aspects of biomaterials and biointerfaces including and beyond the traditional biosensing, biomedical and therapeutic applications. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrates knowledge in the areas of materials, engineering, physics, bioscience, and chemistry into important bio applications. The journal is specifically interested in work that addresses the relationship between structure and function and assesses the stability and degradation of materials under relevant environmental and biological conditions.
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