نتایج جستجو برای: frontier orbitals
تعداد نتایج: 19363 فیلتر نتایج به سال:
We investigate the cause of spatial superexchange anisotropy in a family copper-based, quasi-two-dimensional materials with very similar geometries. The compounds this differ mainly their inter-layer separation but they have different magnetic interactions, even within basal plane. use density functional theory and Wannier functions to parameterize two complimentary tight-binding models show th...
We report single crystal X-ray diffraction (hereafter, SCXRD) analyses of derivatives featuring the electron-donor N-ethylcarbazole or the (4-diphenylamino)phenyl moieties associated with a -CN group attached to a double bond. The compounds are (2Z)-3-(4-(diphenylamino)-phenyl)-2-(pyridin-3-yl)prop-2-enenitrile (I), (2Z)-3-(4-(diphenylamino)phenyl)-2-(pyridin-4-yl)-prop-2-enenitrile (II) and (2...
S = 2 Fe(IV) ═ O species are key intermediates in the catalysis of most nonheme iron enzymes. This article presents detailed spectroscopic and high-level computational studies on a structurally-defined S = 2 Fe(IV) ═ O species that define its frontier molecular orbitals, which allow its high reactivity. Importantly, there are both π- and σ-channels for reaction, and both are highly reactive bec...
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