Main group elementsHalidesTransmetallationStructure elucidationDensity functional calculationsBy the transmetallation of ppyHgCl [ppy = 22'﹑yridyl)phenyl] (1) with SnCl4 and SbCl3, the synthesis of the monoorgano main group halides, [ppySnCl3(H2O)]·2(0.5diox) (diox = 1,4ヾioxane) [2(...
when used as the air cathode catalyst of ZAB. We believe that the concept and strategy of modulating Cu-N-C catalysts with the main-group element functional groups proposed in this work not only expand and enrich the research of main-group elements in electrocatalysis applications, but also pro...
Our density function theory calculations reveal that the catalytic activity of the main-group metals (Mg, Al and Ca) in oxygen reduction reaction is severely hampered by the tight-bonding of active centers with hydroxyl group intermediate, while the Mg atom coordinated to two nitrogen atoms has ...
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals ...
We applied density functional theory to calculate the lowest energy states and the most stable conformations of Ag , Ag , Cr , Cr , Cu , Mn , Ni , P , Sc , Si , Ta . We also calculated the vibrational frequencies for the low lying states of the most stable conformations. We compare...
内容提示: Theor Chem Account (2008) 120:215–241DOI 10.1007/s00214-007-0310-xREGULAR ARTICLEThe M06 suite of density functionals for main group thermochemistry,thermochemical kinetics, noncovalent interactions, excited states,and transition elements: two new functionals and systematic testingof four M...
Electronegativities and Hardnesses of the Main Group Elements from Density Functional Theory: Dependence on the Hybridization of the Chemical Bond Atomic electronegativities χa are calculated for all main group elements (besides the rare gas atoms) as a function of both the partial atomic ... ...
12VIIA group elements 192-203 热度: MainGroupElementsI AlkaliMetals AlkalineEarthMetals Group1:AlkaliMetals •Lithium(Li) •Sodium(Na) •Potassium(K) •Rubidium(Rb) •Cesium(Cs) •Francium(Fr) PhysicalPropertiesof AlkaliMetals PropertyLiNaKRdCs ...
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Account 120, 215–241 (2008). ...
I examined electrical conduction in polymeric 渭-cyclopentadienylelement (Cp-E) complexes of the main group elements using the nonequilibrium Green's function formalism with the density functional theory. The polymeric Cp-E complexes of group 1 elements, which had ionic Cp-E bonds, showed very ...