Tuning the vibrational coupling of H 3 O+ by changing its solvation environment

JA Tan, JW Li, C Chiu, HY Liao, HT Huynh… - Physical Chemistry …, 2016 - pubs.rsc.org
This study demonstrates how the intermode coupling in the hydronium ion (H3O+) is
modulated by the composition of the first solvation shell. A series of rare gas solvated …

A closer examination of the coupling between ionic hydrogen bond (IHB) stretching and flanking group motions in (CH 3 OH) 2 H+: the strong isotope effects

JA Tan, JL Kuo - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
The intermode coupling between shared proton (O–H+–O) fundamental stretching and
flanking modes in (CH3OH) 2H+ was revisited in the following contexts:(1) evaluation of …

Effects of Aromatic Fluorine Substitution on Protonated Neurotransmitters: The Case of 2‐Phenylethylamine

M Schütz, A Bouchet, B Chiavarino… - … A European Journal, 2016 - Wiley Online Library
Fluorination of pharmaceutical compounds is a common tool to modulate their
physiochemical properties. We determine the effects of site‐specific aromatic fluorine …

DFT study of hydrogen-bonding interaction, solvation effect, and electric-field effect on Raman spectra of hydrated proton

R Pang, LJ Yu, M Zhang, ZQ Tian… - The Journal of Physical …, 2016 - ACS Publications
Strong hydrogen-bonding interaction and Raman spectra of hydrated proton have been
investigated using hybrid density functional theory method B3LYP. The solvation model of …

Stepwise formation of H3O+ (H2O) n in an ion drift tube: Empirical effective temperature of association/dissociation reaction equilibrium in an electric field

Y Nakai, H Hidaka, N Watanabe… - The Journal of Chemical …, 2016 - pubs.aip.org
We measured equilibrium constants for H 3 O+(H 2 O) n− 1+ H 2 O↔ H 3 O+(H 2 O) n (n= 4–
9) reactions taking place in an ion drift tube with various applied electric fields at gas …

Electron detachment and subsequent structural changes of water clusters

S Das, T Sengupta, AK Dutta, S Pal - The Journal of Physical …, 2016 - ACS Publications
A cost-effective equation of motion coupled cluster method, EOMIP-CCSD (2), is used to
investigate vertical and adiabatic ionization potential as well as ionization-induced structural …

Resolving the HONO formation mechanism in the ionosphere via ab initio molecular dynamic simulations

R He, L Li, J Zhong, C Zhu… - Proceedings of the …, 2016 - National Acad Sciences
Solar emission produces copious nitrosonium ions (NO+) in the D layer of the ionosphere,
60 to 90 km above the Earth's surface. NO+ is believed to transfer its charge to water clusters …

[HTML][HTML] Mid-infrared concentration-modulated noise-immune cavity-enhanced optical heterodyne molecular spectroscopy of a continuous supersonic expansion …

CN Talicska, MW Porambo, AJ Perry… - Review of Scientific …, 2016 - pubs.aip.org
Concentration-modulated noise-immune cavity-enhanced optical heterodyne molecular
spectroscopy (NICE-OHMS) is implemented for the first time on a continuous gas-flow …

The Spectroscopic Features of Ionized Water Medium: Theoretical Characterization and Implication Using (H2O)n+, n=3–4, Cluster Model

PR Pan, EP Lu, JL Kuo, MK Tsai - Journal of the Chinese …, 2016 - Wiley Online Library
Abstract A model using (H2O) n+, n= 3–4, clusters was adopted to study the spectroscopic
features of ionized water medium. The finite clusters were characterized using a systematic …

Structure and simulation of a Zundel ion stabilized by 8-hydroxyquinoline-5, 7 disulphonic acid

HA Venkatakrishnan, R Venkatakrishnan… - Journal of Molecular …, 2016 - Elsevier
hydroxyquinoline-5, 7 disulphonic was synthesized and recrystallized in methanol to strip
away molecules of water. The structure of the molecule revealed that Zundel ion was …