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18 November 2019 Electrical and vibrational properties of hydrogen bonds in glycine-water clusters
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Abstract
The hydrogen bond (H-bond) in organic-water molecules is essential in nature. Combining with the charge - transfer analyses, we investigated the penetrating molecular-orbitals in glycine-water clusters, which give evidences of the covalent-like characteristics of H-bonds in this system. Besides, the infrared spectral features provide a rare opportunity to discover the exceedingly-evident redshifts of symmetric stretching modes (Symst) in water on forming H-bond, in contrast to the slightly-redshifted asymmetric stretching modes (Asyst) in water. To explain these intriguing behaviors, we further analyzed the nuclear vibrating patterns, which clearly reveal that H-bond retains two unexpected effects on nuclear motions in water: (i) Intensifying donor Symst, and (ii) Inhibiting donor Asyst. Furthermore, we also quantified the impact of anharmonic quantum fluctuations on each hydrogen bond. For the stretching modes involved in H-bonds, red shifts up to more than one hundred wave numbers are observed under anharmonic vibration, explicitly indicating the increased ‘covalency’ of H-bonds. These finds shed light on the essential understanding of H-bonding comprehensively, and should provide incentives for future experimental studies.
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Xiu-min Wang, Yu-lei Shi, and Qing-li Zhou "Electrical and vibrational properties of hydrogen bonds in glycine-water clusters", Proc. SPIE 11196, Infrared, Millimeter-Wave, and Terahertz Technologies VI, 1119618 (18 November 2019); https://doi.org/10.1117/12.2537536
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