Bioinorganic Chemistry and Applications / 2011 / Article / Tab 5

Research Article

Synthesis, Characterization, Theoretical Crystal Structure, and Antibacterial Activities of Some Transition Metal Complexes of the Thiosemicarbazone (Z)-2-(pyrrolidin-2-ylidene)hydrazinecarbothioamide

Table 5

Atomic charge of the ligand.

ChargesAtomsChargesAtomsChargesAtomsChargesAtoms

N −0.431[N(1)]N 0.081[N(6)]H 0.068[H(11)]H 0.040[H(16)]
N 0.263[N(2)]C 0.222[C(7)]H 0.101[H(12)]H 0.031[H(17)]
C 0.233[C(3)]C 0.122[C(8)]H 0.104[H(13)]H 0.028[H(18)]
S −0.696[S(4)]C 0.066[C(9)]H 0.091[H(14)]H 0.011[H(19)]
N −0.049[N(5)]C 0.036[C(10)]H 0.038[H(15)]H 0.018[H(20)]

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