Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen

Parida, Rakesh; Reddy, G. Naaresh; Inostroza-Rivera, Ricardo; Chakraborty, Arindam; Giri, Santanab

doi:10.1007/s00894-019-4100-x

Cited by 7 publications

(1 citation statement)

References 39 publications

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“…18,22,46 Notwithstanding numerous achievements in the design and application of superalkalis, magnetic behavior has been rarely found in such species. 12,47,48 Conventional superalkalis are usually nonmagnetic species because they are designed by decorating an electronegative central atom or group with alkali metals, which are unable to introduce the transition-metal (TM) atoms with magnetic moments. Moreover, the magnetism of TM atoms is easily quenched or significantly reduced in the TM-based clusters/compounds due to their chemically bonding with adjacent atomic components.…”

Section: Introductionmentioning

confidence: 99%

Designing Magnetic Superalkalis with Extremely Large Nonlinear Optical Responses

et al. 2022

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Predicting superatoms with multiple desired properties is of great interest and challenge. To achieve this goal, a series of organometallic M@36adz (M = Sc ∼ Zn) complexes have been obtained by embedding the 3d transition-metal atoms into the 36adamanzane (36adz) complexant. Under the intramolecular interaction between M and 36adz, the magnetic moments of M atoms are either enhanced or preserved in the resulting M@36adz complexes. Also, the αSOMO levels of M@36adz are significantly raised by the presence of the M impurities, resulting in their greatly lower adiabatic ionization energies (AIEs) of 1.78–2.56 eV than the IE (3.89 eV) of Cs atom. As a result, these complexes can be regarded as a new kind of magnetic superalkalis. Moreover, due to the existence of diffuse electrons in their αSOMO, most of the M@36adz complexes also exhibit remarkable nonlinear optical responses with large first hyperpolarizabilities (β0) of 1.56 × 106–6.33 × 107 au. Hence, this study provides a possible strategy to design a new kind of multifunctional species with high reducing ability, magnetic properties, and large NLO responses by doping various transition metals into such cage-like organic complexants.

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