Unfolding The Quantum Nature Of Proton Bound Symmetric Dimers Of (meoh)2h+ And (me2o)2h+: A Theoretical Study

Tan, Jake Acedera

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https://hdl.handle.net/2142/50895 Copy

Description

Title

Unfolding The Quantum Nature Of Proton Bound Symmetric Dimers Of (meoh)2h+ And (me2o)2h+: A Theoretical Study

Author(s)

Tan, Jake Acedera

Contributor(s)

Kuo, Jer-Lai

Issue Date

2014-06-19

Keyword(s)

Theory and Computation

Abstract

A proton under a tug of war between two competing Lewis bases is a common motif in biological systems and proton transfer processes\footnote{J.R. Roscioli, L.R. McCunn and M.A. Johnson. Science 2007, 316, 249 } $^{-}$ \footnote{T.E. DeCoursey. Physiol. Rev., 2003, 83, 475} . Over the past decades, model compounds for such motifs can be prepared by delicate stoichiometric control of salt solutions \footnote{E.S. Stoyanov. Psys. Chem. Phys., 2000,2,1137} . Unfortunately, condensed phase studies, which aims to identify the key vibrational signatures are complicated to analyze. As a result, gas-phase studies do provide promising insights on the behavior of the shared proton. This study attempts to understand the quantum nature of the shared proton under theoretical paradigms. Proton bound symmetric dimers of (MeOH)$_{2}$H$^{+}$ and (Me$_{2}$O)$_{2}$H$^{+}$ are chosen as the model compounds. The simulation is performed using Density Functional Theory (DFT) at the B3LYP level with 6-311+G(d,p) as the basis set. It was found out that stretching mode of shared proton couples with several other normal modes and its corresponding oscillator strength do distribute to other normal modes.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50895

DOI

https://doi.org/10.15278/isms.2014.RC10

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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