Local vibrational mode analysis of ion–solvent and solvent–solvent interactions for hydrated Ca2+ clusters

2020 ◽  
Vol 153 (22) ◽  
pp. 224303
Author(s):  
Alexis A. A. Delgado ◽  
Daniel Sethio ◽  
Ipek Munar ◽  
Viktorya Aviyente ◽  
Elfi Kraka
Keyword(s):  
Vibrational Mode ◽  
Mode Analysis ◽  
Solvent Interactions ◽  
Local Vibrational Mode ◽  
Local Vibrational Mode Analysis ◽  
Solvent Solvent

scholarly journals Assessing the Intrinsic Strengths of Ion–Solvent and Solvent–Solvent Interactions for Hydrated Mg2+ Clusters

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 31
Author(s):  
Alexis Antoinette Ann Delgado ◽  
Daniel Sethio ◽  
Elfi Kraka
Keyword(s):  
Charge Transfer ◽  
Electron Density ◽  
Vibrational Mode ◽  
Hydration Shell ◽  
Force Constants ◽  
Magnesium Ion ◽  
Solvent Interactions ◽  
Ion Clusters ◽  
Local Vibrational Mode ◽  
Solvent Solvent

Information resulting from a comprehensive investigation into the intrinsic strengths of hydrated divalent magnesium clusters is useful for elucidating the role of aqueous solvents on the Mg2+ ion, which can be related to those in bulk aqueous solution. However, the intrinsic Mg–O and intermolecular hydrogen bond interactions of hydrated magnesium ion clusters have yet to be quantitatively measured. In this work, we investigated a set of 17 hydrated divalent magnesium clusters by means of local vibrational mode force constants calculated at the ωB97X-D/6-311++G(d,p) level of theory, where the nature of the ion–solvent and solvent–solvent interactions were interpreted from topological electron density analysis and natural population analysis. We found the intrinsic strength of inner shell Mg–O interactions for [Mg(H2O)n]2+ (n = 1–6) clusters to relate to the electron density at the bond critical point in Mg–O bonds. From the application of a secondary hydration shell to [Mg(H2O)n]2+ (n = 5–6) clusters, stronger Mg–O interactions were observed to correspond to larger instances of charge transfer between the lp(O) orbitals of the inner hydration shell and the unfilled valence shell of Mg. As the charge transfer between water molecules of the first and second solvent shell increased, so did the strength of their intermolecular hydrogen bonds (HBs). Cumulative local vibrational mode force constants of explicitly solvated Mg2+, having an outer hydration shell, reveal a CN of 5, rather than a CN of 6, to yield slightly more stable configurations in some instances. However, the cumulative local mode stretching force constants of implicitly solvated Mg2+ show the six-coordinated cluster to be the most stable. These results show that such intrinsic bond strength measures for Mg–O and HBs offer an effective way for determining the coordination number of hydrated magnesium ion clusters.

scholarly journals Local Vibrational Mode Analysis of π–Hole Interactions between Aryl Donors and Small Molecule Acceptors

Crystals ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 556 ◽  
Author(s):  
Seth Yannacone ◽  
Marek Freindorf ◽  
Yunwen Tao ◽  
Wenli Zou ◽  
Elfi Kraka
Keyword(s):  
Vibrational Mode ◽  
Interaction Strength ◽  
Substituent Effects ◽  
Lone Pair ◽  
Water Dimer ◽  
Mode Analysis ◽  
New Members ◽  
Local Vibrational Mode ◽  
Hole Interaction ◽  
Secondary Bonding

11 aryl–lone pair and three aryl–anion π –hole interactions are investigated, along with the argon–benzene dimer and water dimer as reference compounds, utilizing the local vibrational mode theory, originally introduced by Konkoli and Cremer, to quantify the strength of the π –hole interaction in terms of a new local vibrational mode stretching force constant between the two engaged monomers, which can be conveniently used to compare different π –hole systems. Several factors have emerged which influence strength of the π –hole interactions, including aryl substituent effects, the chemical nature of atoms composing the aryl rings/ π –hole acceptors, and secondary bonding interactions between donors/acceptors. Substituent effects indirectly affect the π –hole interaction strength, where electronegative aryl-substituents moderately increase π –hole interaction strength. N-aryl members significantly increase π –hole interaction strength, and anion acceptors bind more strongly with the π –hole compared to charge neutral acceptors (lone–pair donors). Secondary bonding interactions between the acceptor and the atoms in the aryl ring can increase π –hole interaction strength, while hydrogen bonding between the π –hole acceptor/donor can significantly increase or decrease strength of the π –hole interaction depending on the directionality of hydrogen bond donation. Work is in progress expanding this research on aryl π –hole interactions to a large number of systems, including halides, CO, and OCH3− as acceptors, in order to derive a general design protocol for new members of this interesting class of compounds.

Trivacancy-oxygen complex in silicon: Local vibrational mode characterization

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4568-4571
Author(s):  
L.I. Murin ◽  
B.G. Svensson ◽  
J.L. Lindström ◽  
V.P. Markevich ◽  
C.A. Londos
Keyword(s):  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Oxygen Complex

Cation−Solvent, Cation−Anion, and Solvent−Solvent Interactions with Electrolyte Solvation in Lithium Batteries

2019 ◽  
Vol 2 (2) ◽  
pp. 128-131 ◽  
Author(s):  
Xiang Chen ◽  
Xue-Qiang Zhang ◽  
Hao-Ran Li ◽  
Qiang Zhang
Keyword(s):  
Lithium Batteries ◽  
Solvent Interactions ◽  
Solvent Solvent

Quantitative assessment of Be acceptors in GaAs by local vibrational mode spectroscopy

1991 ◽  
Vol 69 (2) ◽  
pp. 971-974 ◽  
Author(s):  
J. Wagner ◽  
M. Maier ◽  
R. Murray ◽  
R. C. Newman ◽  
R. B. Beall ◽  
...  
Keyword(s):  
Quantitative Assessment ◽  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Mode Spectroscopy
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