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Updated: Jul 8, 2025

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Piero Lafiosca1, Federico Rossi1, Franco Egidi2

  • 1Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy.

Journal of chemical theory and computation
|December 18, 2023
PubMed
概括

本研究介绍了一种混合量子力学方法,用于精确计算溶液中的核磁共振 (NMR) 特性. 这种方法结合了量子嵌入和分子力学,可以进行可靠的光谱预测.

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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

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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.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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