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Ellis PD Sears JA Yang P Dupuis M Boron TT Pecoraro VL Stich TA Britt RD Lipton AS 《Journal of the American Chemical Society》2010,132(47):16727-16729
We have examined the antiferromagneticly coupled bis(μ-oxo)dimanganese(IV) complex [Mn(2)O(2)(salpn)(2)] (1) with (55)Mn solid-state NMR at cryogenic temperatures and first-principle theory. The extracted values of the (55)Mn quadrupole coupling constant, C(Q), and its asymmetry parameter, η(Q), for 1 are 24.7 MHz and 0.43, respectively. Further, there was a large anisotropic contribution to the shielding of each Mn(4+), i.e. a Δσ of 3375 ppm. Utilizing broken symmetry density functional theory, the predicted values of the electric field gradient (EFG) or equivalently the C(Q) and η(Q) at ZORA, PBE QZ4P all electron level of theory are 23.4 MHz and 0.68, respectively, in good agreement with experimental observations. 相似文献
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Sergey V. Ryabukhin Andrey S. Plaskon Sergey Yu. Boron Dmitriy M. Volochnyuk Andrey A. Tolmachev 《Molecular diversity》2011,15(1):189-195
Chlorotrimethylsilane (TMSCl) has been utilized as an efficient promoter and water scavenger in the synthesis of diverse dihydropyrimidines
via Biginelli type MCR-heterocyclization using aminoheterocycles. High yields and a simple workup of target compounds enable
the facile generation of combinatorial libraries comprising more than 2,000 compounds of high structural and functional diversity.
A representative set of 89 compounds is described. 相似文献
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