通过准弹性中子散射研究聚（喹喔啉-2,3-二基）侧链的动力学
Dynamics of side chains in poly(quinoxaline-2,3-diyl)s studied via quasielastic neutron scattering.
作者信息
Inoue R, Nagata Y, Tominaga T, Sato S, Kawakita Y, Yamawaki T, Morishima K, Suginome M, Sugiyama M
机构信息
Institute for Integrated Radiation and Nuclear Science, Kyoto University, Kumatori, Sennan-gun, Osaka 590-0494, Japan.
Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 606-8501, Japan.
出版信息
J Chem Phys. 2024 Aug 7;161(5). doi: 10.1063/5.0215603.
The side chain dynamics of poly(quinoxaline-2,3-diyl)s (PQXs) are expected to influence their conformation. To investigate these dynamics experimentally, quasielastic neutron scattering (QENS) was performed for PQXs in deuterated tetrahydrofuran (THF-d8) and deuterated 1,1,2-trichloroethane/THF (1,1,2-TCE-d3/THF-d8), in which they formed right-handed and left-handed helical structures, respectively. The mean-square displacement of the PQX side chains in 1,1,2-TCE-d3/THF-d8 was lower than that in THF-d8. Furthermore, QENS complementary studies and molecular dynamics simulations unraveled a coupling between the main-chain and side chain dynamics of PQXs, suggesting the possibility of controlling the main-chain helical chirality through the dynamics of chiral side chains. These insights present a novel strategy for the design of synthetic helical macromolecules with precise chirality control.
聚（喹喔啉-2,3-二基）（PQXs）的侧链动力学有望影响其构象。为了通过实验研究这些动力学，对在氘代四氢呋喃（THF-d8）和氘代1,1,2-三氯乙烷/THF（1,1,2-TCE-d3/THF-d8）中的PQXs进行了准弹性中子散射（QENS）实验，在这两种溶剂中它们分别形成了右手螺旋结构和左手螺旋结构。在1,1,2-TCE-d3/THF-d8中PQX侧链的均方位移低于在THF-d8中的均方位移。此外，QENS补充研究和分子动力学模拟揭示了PQXs主链和侧链动力学之间的耦合，这表明通过手性侧链的动力学来控制主链螺旋手性的可能性。这些见解为设计具有精确手性控制的合成螺旋大分子提供了一种新策略。
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