Bioinorganic Chemistry and Applications / 2018 / Article / Tab 2

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.

Vibrational assignmentABCDEDA2BB
Calc.Exp.Calc.Exp.Calc.Exp.Calc.Exp.Calc.Exp.

338633673451.73423339233213363348231132520–3337
3080304230813082307530263079301830813020
2925291029602904296629932972296429622993
1601160915981614158216041570161216111627
161115331628151916441529163615291649
368432387412401418413421
512520506493493499477489

Calc. stands for the calculated and scaled IR wavenumbers. Exp. represents the experimentally determined counterparts.

We are committed to sharing findings related to COVID-19 as quickly and safely as possible. Any author submitting a COVID-19 paper should notify us at help@hindawi.com to ensure their research is fast-tracked and made available on a preprint server as soon as possible. We will be providing unlimited waivers of publication charges for accepted articles related to COVID-19. Sign up here as a reviewer to help fast-track new submissions.