Transient versus static electron spin relaxation in Mn2+ complexes relevant as MRI contrast agents
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TitleTransient versus static electron spin relaxation in Mn2+ complexes relevant as MRI contrast agents
Transient versus Static Electron Spin Relaxation in Mn2+ Complexes Relevant as MRI Contrast Agents. Carlos Platas-Iglesias, David Esteban-Gómez, Lothar Helm, and Martín Regueiro-Figueroa The Journal of Physical Chemistry A 2016 120 (32), 6467-6476. DOI: 10.1021/acs.jpca.6b05423
[Abstract] The zero-field splitting (ZFS) parameters of the [Mn(EDTA)(H2O)]2–·2H2O and [Mn(MeNO2A)(H2O)]·2H2O systems were estimated by using DFT and ab initio CASSCF/NEVPT2 calculations (EDTA = 2,2′,2″,2‴-(ethane-1,2-diylbis(azanetriyl))tetraacetate; MeNO2A = 2,2′-(7-methyl-1,4,7-triazonane-1,4-diyl)diacetate). Subsequent molecular dynamics calculations performed within the atom-centered density matrix propagation (ADMP) approach provided access to the transient and static ZFS parameters, as well as to the correlation time of the transient ZFS. The calculated ZFS parameters present a reasonable agreement with the experimental values obtained from the analysis of 1H relaxation data. The correlation times calculated for the two systems investigated turned out to be very short (τc ∼ 0.02–0.05 ps), which shows that the transient ZFS is modulated by molecular vibrations. On the contrary, the static ZFS is modulated by the rotation of the complexes in solution, which for the small complexes investigated here is characterized by rotational correlation times of τR ∼ 35–60 ps. As a result, electron spin relaxation in small Mn2+complexes is dominated by the static ZFS.
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This document is the Accepted Manuscript version of a Published Work that appeared in final form in "The Journal of Physical Chemistry A", copyright © American Chemical Society after peer review and technical editing by the publisher.