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Updated: Jul 12, 2025

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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了解围绕着拉曼光学活动特征的环境效应,这是一个罗系统的特征:Cryptophane-PP-1111

Lou C G D'haese1, Nicolas Daugey2, Delphine Pitrat3

  • 1Theoretical Chemistry Laboratory (LCT), Namur Institute of Structured Matter (NISM), University of Namur, 5000 Namur, Belgium.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
|October 28, 2023
PubMed
概括

对Cryptophane-111的拉曼光学活动 (ROA) 模拟显示,封装稍微改变波数,并降低低频ROA强度. 计算方法准确地复制了光谱变化,但没有强度变化.

关键词:
克里普托芬 (Cryptophanes) 是一种形生物.密度函数理论 (DFT) 是一种密度函数理论.在 ROA 光谱仿真模拟.拉曼光学活动 (ROA) 光谱学 光谱学理论化学 理论化学

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