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Effect of discontinuities in Kohn-Sham-based chemical reactivity theory
Effect of discontinuities Kohn-Sham-based chemical reactivity theory Fukui function
2012/2/26
We provide a new derivation of a formula for the Fukui function of density-functional chemical reactivity theory which incorporates the discontinuities in the Kohn-Sham reference system. Orbital relax...
Hierarchy of local chemical reactivity indices originated from a local energy
Hierarchy local chemical reactivity local energy chemical hardness
2011/7/25
Abstract: The traditional way of defining a local measure of chemical hardness has several drawbacks, which undermine the applicability of that local hardness concept. We propose a new approach to thi...
双(1-甲基咪唑-2-基)甲酮、双(1-甲基咪唑-2-基)甲烷及双(1-甲基咪唑-2-基)乙烯与第六族羰基金属化合物的反应研究（Reactivity of (Mim)2C=O, (Mim)2CH2 and (Mim)2C=CH2 (Mim=1-Methylimidazole-2-yl) with Group 6 Metal Carbonyl Complexes）
1-甲基咪唑 晶体结构 第六族羰基金属化合物
2010/1/18
本文研究了羰基钼(钨)与双(1-甲基咪唑-2-基)甲酮和双(1-甲基咪唑-2-基)甲烷以及双(1-甲基咪唑-2-基)乙烯的反应，获得了6个双齿螯合的双(1-甲基咪唑-2-基)甲酮，双(1-甲基咪唑-2-基)甲烷和双(1-甲基咪唑-2-基)乙烯四羰基金属衍生物，以及1个单齿配位的双(1-甲基咪唑-2-基)乙烯五羰基钨化合物。它们的结构通过红外，核磁以及X-射线单晶衍射分析得到确证。所有这些新化合物的...
Synthesis and Reactivity of Tetrahydroimidazo [1,5-b][1,2,4]oxadiazol- 2(1H)-thiones
Imidazoline 3-oxides 1,3-Dipolar cycloaddition Tetrahydroimidazo[1,5-b][1,2,4]oxadiazol-2(1H)-thiones 4H-[1,2,4]oxadiazole-5-thione
2004/2/28
1,3-Dipolar cycloaddition of imidazoline 3-oxides 1 with methylisothiocyanate proceeds regio- and diastereoselectively to give tetrahydroimidazo[1,5-b][1,2,4]oxadiazol-2(1H)-thiones 3 in high yields. ...
Synthesis and Reactivity of Some Mannich Bases. VI. New Arylamine Mannich Bases Derived From 2-Hydroxy-5-Methylacetophenone
Mannich bases amine-exchange reaction arylamines b-arylaminoketones ortho-hydroxyacetophenones
2000/3/30
The amine exchange reaction has been applied for obtaining a new series of arylamine Mannich bases from variously substituted aromatic amines and 3-(dimethylamino)-1-(2'-hydroxy-5'-methylphenyl) propa...