Skip to main content
. Author manuscript; available in PMC: 2015 Apr 9.
Published in final edited form as: Chem Rev. 2014 Mar 3;114(7):3659–3853. doi: 10.1021/cr400327t

Table 14.

Normal coordinate analysis of {[(Tp)Cu]2-(μ-η2:η2-O2)} based on a four atom diamond core model in the D2h point group.128

obsvd frequencies
(cm−1)
 calcd frequencies
(cm−1)
mode 16O2 18O2 16O2 18O2 force const.
(mdyn/Å)
A. Calculations for B1g = 572 cm−1
Ag 763 723 764.7 721.2 kO—O = 2.43
B1g 572 549 573.8 547.7 kCu—O = 1.42
B3u 523.7 494.9
B2u 331 321 333.4 318.2 0.41 (0.15)
Ag 284 284 284.0 283.9 0.26 (-0.12)
B. Calculations for B3u = 573 cm−1
Ag 763 723 764.5 721.3 kO—O = 2.45
B1g 629.9 601.3 kCu—O = 1.72
B3u 572 549 575.3 543.7
B2u 331 321 333.5 318.3 0.37 (0.04)
Ag 284 284 284.2 284.0 0.28 (−0.14)