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Abstract
We present infrared photodissociation spectra of hydrated perylene anion clusters with up to four water molecules, as well as electronic structure calculations based on density functional theory. Water molecules form weak hydrogen bonds to the system of the perylene anion. For clusters with more than one water molecule, water-water hydrogen bonds are formed, which are generally stronger than water- hydrogen bonds. The resulting water networks exist as water subclusters on the surface of the carbon frame of perylene. We observe temperature dependent dynamic effects, which highlight large amplitude motions of the water network and the shallowness of the potential energy surfaces governing the structures of these clusters.
Supplementary materials
Title
Supporting Information, Part 1
Description
Mass spectrum of hydrated anionic perylene clusters; comparison of data with and without baseline correction; discussion of CH stretching vibrations; spectra of the CH stretching region; calculated partial charges within water subcluster; experimental and calculated spectra of Per- monohydrate; geometry optimized conformers of Per- monohydrate; experimental and calculated spectra of Per- dihydrate conformers and isomers; geometry optimized conformers of Per- dihydrate; harmonic spectrum of Per-·(H2O)2 calculated with various methods; experimental and calculated spectra of Per- trihydrate; geometry optimized conformers of Per- trihydrate; experimental and calculated spectra of Per- tetrahydrate; geometry optimized conformers of Per- tetrahydrate; and atomic coordinates of geometry optimized Per-·(H2O)n (n = 1 – 4).
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Title
Supporting Information, Part 2
Description
OH stretching vibrational modes of Per-·(H2O)n (n = 2 – 4).
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