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Updated: Jun 23, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Effects of proton exchange on the lifetimes of long-lived states in aliphatic chains
Hao Xuan1, Lavinia Utiu2, Kirill Sheberstov1
1Chimie Physique et Chimie du Vivant - UMR8228, Département de chimie, Ecole normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris, France.
Abstract:
Long lived spin states (LLS) were created in aliphatic chains containing several CH2 groups, with distinct couplings with the 1H of a neighboring methylene. We present a systematic study of the influence of the acid-base proton exchange on the relaxation time of delocalized LLSs. We observed the dependence of the LLS relaxation times upon titration in a large range of pH values for a series of compounds containing two or three methylene groups. The LLS relaxation times exhibit drastic changes around pKa values. These changes do not seem to obey a definite trend and vary from one compound to another, and empirically correlate with the chemical shift changes upon titration. Possible interpretations based are proposed.
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