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Theoretical Basis for Switching a Kramers Single Molecular Magnet by Circularly-Polarized Radiation.

ABSTRACT: The d-group Kramers ions, having strong zero field splitting (ZFS) with axial symmetry and a negative D value for the ZFS Hamiltonian, are widely considered as candidates for use as single molecular magnets (SMMs). An important need is the means to switch the SMM between its states in a reasonably short and predictable period of time, which is generally not available. We propose an approach, Zeeman-far infrared (ZeFIR) double resonance, in which circularly polarized alternating magnetic fields in the far infrared (FIR) range induce selective magnetic dipole transitions between different Kramers doublets of the SMM and polarized microwave (mw) pulses transfer excitation inside the upper Kramers doublet. A combination of FIR and mw pulses allows unidirectional switching between +S and -S states of the ion. The proposed approach is considered for a model quartet system with total spin S = 3/2, which seems to be the most promising object for selective resonance manipulations of its states by circularly polarized radiation.

SUBMITTER: Maryasov AG

PROVIDER: S-EPMC6926751 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature

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Theoretical Basis for Switching a Kramers Single Molecular Magnet by Circularly-Polarized Radiation.

Maryasov Alexander G AG Bowman Michael K MK Fedin Matvey V MV Veber And Sergey L ASL

Materials (Basel, Switzerland) 20191122 23

The <i>d</i>-group Kramers ions, having strong zero field splitting (ZFS) with axial symmetry and a negative D value for the ZFS Hamiltonian, are widely considered as candidates for use as single molecular magnets (SMMs). An important need is the means to switch the SMM between its states in a reasonably short and predictable period of time, which is generally not available. We propose an approach, Zeeman-far infrared (ZeFIR) double resonance, in which circularly polarized alternating magnetic f ...[more]

PMID: 31771118

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Project description:Over the last decade, molecules capable of emitting circularly polarized light have attracted growing attention for potential technological and biological applications. The efficiency of such devices depend on multiple parameters, in particular the magnitude and wavelength of the peak of emitted light, and also on the dissymmetry factor for chiral applications. In light of these considerations, molecular systems with tunable optical properties, preferably in the visible spectral region, are particularly appealing. This is the case of boron dipyrromethene (BODIPY) dyes, which exhibit large molecular absorption coefficients, have high fluorescence yields, are very stable, both thermally and photochemically, and can be easily functionalized. The latter property has been extensively exploited in the literature to produce chromophores with a wide range of optical properties. Nevertheless, only a few chiral BODIPYs have been synthetized and investigated so far. Using a recently reported axially chiral BODIPY derivative where an axially chiral BINOL unit has been attached to the chromophore unit, we present a comprehensive computational protocol to predict and interpret the one-photon absorption and emission spectra, together with their chiroptical counterparts. From the physico-chemical properties of this molecule, it will be possible to understand the origin of the circularly polarized luminescence better, thus helping to fine-tune the properties of interest. The sensitivity of such processes require accurate results, which can be achieved through a proper account of the vibrational structure in optical spectra. Methodologies to compute vibrationally-resolved electronic spectra can now be applied on relatively large chromophores, such as BODIPYs, but require more extensive computational protocols. For this reason, particular attention is paid in the description of the different steps of the protocol, and the potential pitfalls. Finally, we show how, by means of appropriate tools and approaches, data from intermediate steps of the simulation of the final spectra can be used to obtain further insights into the properties of the molecular system under investigation and the origin of the visible bands.

Dataset Information

Theoretical Basis for Switching a Kramers Single Molecular Magnet by Circularly-Polarized Radiation.

Publications

Theoretical Basis for Switching a Kramers Single Molecular Magnet by Circularly-Polarized Radiation.

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