DFT Investigation of Chelation of Divalent Cations by Some 4-Benzylidenamino-4 , 5-Dihydro-1 H-1 , 2 , 4-Triazol-5-One Derivatives

@inproceedings{Dsir2015DFTIO,
  title={DFT Investigation of Chelation of Divalent Cations by Some 4-Benzylidenamino-4 , 5-Dihydro-1 H-1 , 2 , 4-Triazol-5-One Derivatives},
  author={Bik{\'e}l{\'e} Mama D{\'e}sir{\'e} and Zobo Mfomo Joseph and Lissouck Daniel and Younang Elie and Nono Jean Hubert and Mbaze Meva’a Luc},
  year={2015}
}
  • Bikélé Mama Désiré, Zobo Mfomo Joseph, +3 authors Mbaze Meva’a Luc
  • Published 2015
The complexation of BDHTD (4-benzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives) by divalent doubly charged metal ions M (M = Mg, Ca, Fe and Cu) has been investigated using the density functional method B3LYP. Two distinct coordination modes (k-O,O and k-O,N) have been taken into account. Geometry optimizations have been performed in gas-phase… CONTINUE READING