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• W1553619263 abstract "The authors report theoretical results on structure, bonding, energy, and infrared spectra of iodine dimer radical anion hydrated clusters, I2∙−.nH2O (n=1–8), based on a systematic study following density functional theory. Several initial guess structures are considered for each size cluster to locate minimum energy conformers with a Gaussian 6-311++G(d,p) split valence basis function (triple split valence 6-311 basis set is applied for iodine). It is observed that three different types of hydrogen bonded structures, namely, symmetrical double hydrogen bonding, single hydrogen bonding, and interwater hydrogen bonding structures, are possible in these hydrated clusters. But conformers having interwater hydrogen bonding arrangements are more stable compared to those of double or single hydrogen bonded structures. It is also noticed that up to four solvent H2O units can reside around the solute in interwater hydrogen bonding network. At the maximum six H2O units are independently linked to the dimer anion having four double hydrogen bonding and two single hydrogen bonding, suggesting the hydration number of I2∙− to be 6. However, conformers having H2O units independently linked to the iodine dimer anion are not the most stable structures. In all these hydrated clusters, the odd electron is found to be localized over two I atoms and the two atoms are bound by a three-electron hemi bond. The solvation, interaction, and vertical detachment energies are calculated for all I2∙−.nH2O clusters. Energy of interaction and vertical detachment energy profiles show stepwise saturation, indicating geometrical shell closing in the hydrated clusters, but solvation energy profile fails to show such behavior. A linear correlation is observed between the calculated energy of interaction and vertical detachment energy. It is observed that formation of I2∙−-water cluster induces significant shifts from the normal O–H stretching modes of isolated H2O. However, bending mode of H2O remains insensitive to the successive addition of solvent H2O units. Weighted average energy profiles and IR spectra are reported for all the hydrated clusters based on the statistical population of individual conformers at room temperature." @default.
• W1553619263 created "2016-06-24" @default.
• W1553619263 creator A5042246095 @default.
• W1553619263 creator A5062762737 @default.
• W1553619263 creator A5073587923 @default.
• W1553619263 date "2007-01-16" @default.
• W1553619263 modified "2023-09-27" @default.
• W1553619263 title "Structure, energy, and IR spectra of I2∙−.nH2O clusters (n=1–8): A theoretical study" @default.
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• W1553619263 doi "https://doi.org/10.1063/1.2423024" @default.
• W1553619263 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17249865" @default.
• W1553619263 hasPublicationYear "2007" @default.
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