Research Article
Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies
Table 2
Calculated IR frequencies (scaled) at RI-BP86/def2-TZVP level, along with the corresponding experimental IR frequencies for EDA2BB and its metal(II) complexes.
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Calc. stands for the calculated and scaled IR wavenumbers. Exp. represents the experimentally determined counterparts. |