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Updated: Aug 9, 2025

Interfacial Molecular-level Structures of Polymers and Biomacromolecules Revealed via Sum Frequency Generation Vibrational Spectroscopy
Published on: August 13, 2019
Sum-frequency vibrational spectroscopy of centrosymmetric molecule at interfaces
Ren-Hui Zheng1, Wen-Mei Wei2, Shuo-Cang Zhang1
1Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun, Beijing 100190, People's Republic of China.
Abstract:
The centrosymmetric benzene molecule has zero first-order electric dipole hyperpolarizability, which results in no sum-frequency vibrational spectroscopy (SFVS) signal at interfaces, but it shows very strong SFVS experimentally. We perform a theoretical study on its SFVS, which is in good agreement with the experimental results. Its strong SFVS mainly comes from the interfacial electric quadrupole hyperpolarizability rather than the symmetry-breaking electric dipole, bulk electric quadrupole, and interfacial and bulk magnetic dipole hyperpolarizabilities, which provides a novel and completely unconventional point of view.
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