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Updated: Jun 6, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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通过结合集群理论预测的胺中的光诱导的解离

Eirik F Kjønstad1,2,3, O Jonathan Fajen4,5, Alexander C Paul6

  • 1Department of Chemistry, Stanford University, Stanford, CA, USA. eirik.kjonstad@ntnu.no.

Nature communications
|November 23, 2024
PubMed
概括

紫外线辐射会通过 ππ* 到 nπ* 过渡使胺迅速衰变. 新的模拟还揭示了潜在的分离途径,促使进一步的实验调查.

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Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
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A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
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The vibrational frequency of a bond is directly proportional to its bond strength. As a result, stronger bonds vibrate at higher frequencies, while weaker bonds vibrate at lower frequencies. The stretching vibration of the strong O–H bond in alcohols and phenols (very dilute solution or gas phase) appears as a sharp peak at 3600–3650 cm−1.
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