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. 2023 Jul 27;127(31):15600–15610. doi: 10.1021/acs.jpcc.3c03243

Table 2. Assignment of SFG Features and to OH Types and Their Orientation and H-Bonding Class.

frequency (cm–1) centered at OH type orientation HB class
Al-terminated
∼3700 dangling surface aluminols (AlOH) formed from 2-up, and dangling OH in (1-up, 1-down) perpendicular to surface 2-up, (1-up, 1-down): OH up 2D in 2-up
3D, 4D in (1-up, 1-down)
∼3450 OH in water molecules, hydrogen-bonded with other water molecules (1-up, 1-down), 2-down 3D, 4D, 5T
∼3000 (broad peak) delocalized protons 2-up 2D, 3D
∼2500 (broad peak) delocalized protons (1-up, 1-down): OH down 3D, 4D
O-terminated
∼3150 OH in water molecules, hydrogen-bonded (1-up, 1-down), 2-down 3D, 4D, 5D