Research Article
A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents
Table 3
Calculated harmonic vibrational frequencies for ligand A1 and the complexes B–E at B3LYP/6-31++G(d,p)/(SDD for metal ions) level and the corresponding FT-IR frequencies for B–D.
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represents wavenumbers calculated in this work. represents experimental wavenumbers from [9] and those in parentheses from [8]. represents symmetric stretching vibrations of N–H bonds in NH2. |