DFT studies of calcium(II), strontium(II) and barium(II) benzoates with N,N,N′,N′-Tetrakis(2-hydroxyethyl/propyl)ethylenediamine

The computational study of some s-block metal nitrobenzoate complexes : [Ca(THEEN)(H2O)]2+ (1), [Ca(THPEN)(H2O)2]2+ (2), [Sr(THPEN)(H2O)3]2+ (3), [Ba(THPEN)(H2O)2]22+(4), [Ba(THEEN)(H2O)2]22+ (5) is presented here using density functional theory (DFT) in its hybrid form B3LYP. The calculated geometric and spectral parameters reproduced the experimental data with well-agreement.156