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. 2014 Sep 10;53(19):10301–10311. doi: 10.1021/ic5013523

Table 4. Experimental and Calculated ΔνCO Valuesa upon Protonation.

reactionb exptc calcdd
P1 22, 22 31, 30
P2e 78, 46 86, 37
P3 82, 79 89, 77
P4e 24, 21 27, 34
P5 19, 17 29, 29
a

Values given in cm–1.

b

The P1, P2, P3, P4, and P5 protonation reactions are defined in Figure 3.

c

Experimental data from ref (38).

d

Frequencies scaled by a factor of 0.9850.

e

The second ΔνCO value is assigned to the semibridging CO.