Quantum phase constraints as the origin of zero-field splitting: the case of [Ni(Me₆tren)Cl](ClO₄).

ABSTRACT: Conducting a thorough theoretical study of the magnetic properties of the spin-one [Ni(Me₆tren)Cl](ClO₄) complex, the present paper unveils the most probable quantum effect underlying the seemingly unusual magnetic behavior of Nickel based complexes exhibiting trigonal (bi-)pyramidal coordination geometry. The study unequivocally shows that the constrained orbital motion of the valence electrons is a primordial quantum effect underlying the rise of a fine structure in the energy spectrum of these molecule magnets and consequently shapes their magnetic behavior. Furthermore, it reveals the ostensible nature of the huge zero-field splitting and points out to the most probable reason to the emergence of such a notion. Accordingly, the probed experimental magnetic propert

SUBMITTER: Georgiev M 

PROVIDER: S-EPMC11968848 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature