MO Calculations on Sign and Magnitude of the Metal Spin Density in Alkali Radical Ion Pairs*

MO Calculations on Sign and Magnitude of the Metal Spin Density in Alkali Radical Ion Pairs*

MO Calculations on Sign and Magnitude of the Metal Spin Density in Alkali Radical Ion Pairs*

MO Calculations on Sign and Magnitude of the Metal Spin Density in Alkali Radical Ion Pairs*

Alkali metal ion select ability of di-propoxy- p-tert-butyl-Calix[4]arene, synthesized in acetonitrile

Synthesis and cation selectivity of 25, 27, dipropoxy-26, 28, Di-propoxy 5, 11, 17, 23, ptert-butyl Calix[4]arene are studied in acetonitrile solution. The stability constants of differentcomplexes of Calixarene (as a ligand) with alkali metal cations are determined at 25 °C by usingspectrophotometric technique.On the basis of calculations, complexation of Calixarene with Cs+and Li+ are more fa...

Theoretical Assessment of the First Cycle Transition, Structural Stability and Electrochemical Properties of Li2FeSiO4 as a Cathode Material for Li-ion Battery

Lithium iron orthosilicate (Li2FeSiO4) with Pmn21 space group is theoritically investigated as a chathode material of Li-ion batteries using density functional theory (DFT) calculations. PBE-GGA (+USIC), WC-GGA, L(S)DA (+USIC) and mBJ+LDA(GGA) methods under spin-polarization ferromagnetic (FM) and anti-ferromagnetic (AFM) procedure are used to investigate the material properties, includin...