Please use this identifier to cite or link to this item: http://lib.jncasr.ac.in:8080/jspui/handle/10572/1866
Title: Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study
Authors: Mondal, Anirban
Balasubramanian, Sundaram
Keywords: Physical Chemistry
NMR Chemical-Shifts
Cambridge Structural Database
Far-Infrared Spectroscopy
Fuel-Cell Electrolytes
Ab-Initio
Stretching Vibrations
Nonperiodic Materials
Interaction Energies
Physical-Properties
Crystal-Structures
Issue Date: 2015
Publisher: American Chemical Society
Citation: Journal of Physical Chemistry B
119
5
Mondal, A.; Balasubramanian, S., Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study. Journal of Physical Chemistry B 2015, 119 (5), 1994-2002.
Abstract: Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and power spectra of velocity autocorrelation functions were used as tools to obtain the vibrational spectra in both the gas phase and the crystalline phases of these protic ionic liquids. The hydrogen bond vibrational modes were identified in the 150-240 cm-1 region of the far-infrared (far-IR) spectra. A blue shift in the far-IR mode was observed with an increasing number of hydrogen-bonding sites on the cation; the exact peak position is modulated by the cation-anion hydrogen bond strength. Sub-100 cm(-1) bands in the far-IR spectrum are assigned to the rattling motion of the anions. Calculated NMR chemical shifts of the acidic protons in the crystalline phase of these salts also exhibit the signature of cation-anion hydrogen bonding.
Description: Restricted access
URI: http://hdl.handle.net/10572/1866
ISSN: 1520-6106
Appears in Collections:Research Articles (Balasubramanian Sundaram)

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