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Updated: Jan 15, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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了解在二甲基衍生物中对比的S2 → S1内部转换率通过多配置时间依赖的哈特里方法通过多配置时间依赖的哈特里方法

Neethu Anand1, Munnyon Kim1, Changmin Lee2

  • 1Department of Chemistry, Pohang University of Science and Technology, Pohang, 37673, South Korea. thjoo@postech.ac.kr.

Physical chemistry chemical physics : PCCP
|October 9, 2025
PubMed
概括

二甲基分子 (BODIPY) 中的超快内部转化 (IC) 速率取决于激发状态相互作用. 理论模拟揭示了形交叉点和振动合显著影响这些动态,匹配实验观测.

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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
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In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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