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Updated: Sep 16, 2025

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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从密度函数理论和旋转动力学的200个分子>的零场NMR和Millitesla-SLIC光谱

Iuliia Mandzhieva1, Franziska Theiss1, Xingtao He2

  • 1Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27606, United States.

Journal of chemical information and modeling
|July 8, 2025
PubMed
概括

零和超低场核磁共振 (NMR) 可以独特地识别小分子. 这项研究表明,在零和超低场的J-合NMR光谱提供了不同的化学特征.

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
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