Abstract
The physical origins of the CO rotations in glycine are explored theoretically. By the localized molecular orbital energy decomposition analysis (LMO-EDA) method, the rotation barriers are decomposed into the electrostatic, exchange–repulsion, polarization, correlation and geometrical relaxation terms. In general, the CO rotations are controlled by Pauli repulsion and polarization interactions. However, if the rotated conformer has obvious inter-group interaction between COOH and NH2, the physical origin of the CO rotation is changed, which is governed by polarization and correlation interactions.
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