Molecular Spin Science for Future Innovation

Phys. Chem. Chem. Phys., 16, pp.9171-9181 (2014). DOI:10.1039/c4cp00822g    The CASSCF and the hybrid CASSCF–MRMP2 methods are applied to the calculations of spin–spin and spin–orbit contributions to the zero-field splitting tensors (D tensors) of the halogen-substituted spin- septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit term of the D ten- sors (DSO tensors). The calculations reproduced experimentally determined |D| values within an error of 15%. Halogen substitutions at the 3,5-positions are less influential in the spin–spin dipolar (DSS) term of 2,4,6-trinitrenopyridines, although the DSO terms are strongly affected by the introduction of heavier halogens. The absolute sign of the DSO value (D = DZZ  (DXX + DYY)/2) […]

Molecular Physics, 111, published on the web on July 4, 2013 DOI:10.1080/00268976.2013.811304   Weakly exchange-coupled biradicals have attracted much attention in terms of their dynamic nuclear polarisation application in NMR spectroscopy for biological systems or the use of synthetic electron-spin qubits in quantum information processing/quantum-computing technology. Analogues multi-partite molecular systems are important in entering a new phase of the relevant fields. Many stable organic biradicals known so far have nitrogen nuclei at their electron spin sites, where singly occupied molecular orbitals are dominating and large hyperfine couplings occur. A salient feature of such weakly exchange-coupled molecular systems in terms of electronic spin structures is underlain by small zero-field splitting (ZFS) […]

Angew. Chem. Int. Ed., 52, published on the web on April 2, 2013 DOI:10.1002/anie.201301435 A phenalenyl radical with six methoxy groups, which were introduced symmetrically, has been synthesized. The extensively delocalized and highly symmetric lectronic-spin system was studied with advanced cw-/pulsed-ESR techniques, thereby giving an experimental model to explore molecular quantum spin simulators with novel quantum coherence attributable to the extremely high degeneracy of the nuclear spin states owing to the eighteen equivalent protons.

The Electron Spin Resonance (ESR) Spectroscopy Group of the Royal Society of Chemistry (RSC) has honored Professor Takeji Takui (Graduate School of Science, Osaka City University, Japan) with the 2013 Bruker Prize. Professor Takui has the honor of an invitation to give the Bruker Prize Lecture at the 46th Annual International Meeting of the ESR Spectroscopy Group of the RSC held at the University of Warwick from 7th – 11th April 2013. To a related web page