Structure
Hydrogen peroxide (H
2O
2) is a nonplanar molecule with (twisted) C2 symmetry; this was first shown by Paul-Antoine Giguère in 1950 using infrared spectroscopy. Although the O−O bond is a single bond, the molecule has a relatively high rotational barrier of 2460 cm−1 (29.45 kJ/mol); for comparison, the rotational barrier for ethane is 1040 cm−1 (12.5 kJ/mol). The increased barrier is ascribed to repulsion between the lone pairs of the adjacent oxygen atoms and results in hydrogen peroxide displaying atropisomerism.
The molecular structures of gaseous and crystalline H
2O
2 are significantly different. This difference is attributed to the effects of hydrogen bonding, which is absent in the gaseous state. Crystals of H
2O
2 are tetragonal with the space group D4
4P4121.
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