Bonding modes in bis(benzene)beryllium(0): A density functional and Møller-Plesset computational investigation
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DOI: 10.1016/j.ica.2017.03.029
Abstract: Abstract Density functional calculations at the B3LYP/6-311+G ∗∗ and ωB97X-D/6-311+G ∗∗ levels of theory and Moller-Plesset calculations at the MP2/6-311+G ∗∗ level of theory predict that bis(benzene)beryllium(0) may adopt three different structures: syn - and… read more here.
Keywords: bis benzene; benzene beryllium; density functional; beryllium ... See more keywords
3D molecular network and magnetic ordering, formed by multi-dentate magnetic couplers, bis(benzene)chromium(i) and [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazolidyl.
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DOI: 10.1039/c8dt02214c
Abstract: The reaction between bis(benzene)chromium(0), Cr0(C6H6)2, and [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazole (abbreviated as TDTD) formed single crystals of the 1 : 1 salt, [CrI(C6H6)2]+[TDTD]-. The crystal structure of [Cr(C6H6)2][TDTD] belongs to the monoclinic P21/c space group, and involves a CdSO4-type network… read more here.
Keywords: network; magnetic ordering; benzene chromium; c6h6 tdtd ... See more keywords