Theory meets experiment: Gas-phase chemistry of coinage metals

J Roithová, D Schröder - Coordination Chemistry Reviews, 2009 - Elsevier
The close interaction between experiment and theory is a key motif in contemporary
transition-metal chemistry with mechanistic orientation. As an illustration of this aspect, we …

Solvation of magnesium dication: molecular dynamics simulation and vibrational spectroscopic study of magnesium chloride in aqueous solutions

KM Callahan, NN Casillas-Ituarte… - The Journal of …, 2010 - ACS Publications
Magnesium dication plays many significant roles in biochemistry. While it is available to the
environment from both ocean waters and mineral salts on land, its roles in environmental …

[HTML][HTML] A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters

BM Marsh, JM Voss, E Garand - The Journal of Chemical Physics, 2015 - pubs.aip.org
A new experimental approach is presented in which two separate cryogenic ion traps are
used to reproducibly form weakly bound solvent clusters around electrosprayed ions and …

Shedding light on water structure at air–aqueous interfaces: ions, lipids, and hydration

HC Allen, NN Casillas-Ituarte… - Physical Chemistry …, 2009 - pubs.rsc.org
An account is given of the current state of understanding of aqueous salt, acid, and
lipid/water surfaces, interfacial depth, and molecular organization within the air–solution …

Can electrospray mass spectrometry quantitatively probe speciation? Hydrolysis of uranyl nitrate studied by gas-phase methods

NG Tsierkezos, J Roithova, D Schröder… - Inorganic …, 2009 - ACS Publications
Electrospray ionization of uranyl nitrate dissolved in water generates gaseous species
containing either hydroxo− uranyl [UO2 (OH)]+ or nitrato− uranyl [UO2 (NO3)]+ contact ion …

Gas-Phase C− H and N− H Bond Activation by a High Valent Nitrido-Iron Dication and〈 NH∟-Transfer to Activated Olefins

M Schlangen, J Neugebauer, M Reiher… - Journal of the …, 2008 - ACS Publications
A tetrapodal pentadentate nitrogen ligand (2, 6-bis (1, 1-di (aminomethyl) ethyl) pyridine, 1)
is used for the synthesis of the azido-iron (III) complex [(1) Fe (N3)] X2 where X is either Br or …

Emergence of Solvent-Separated Na+–Cl Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations

GL Hou, CW Liu, RZ Li, HG Xu, YQ Gao… - The journal of physical …, 2017 - ACS Publications
Solvation of salts in water is a fundamental physical chemical process, but the underlying
mechanism remains unclear. We investigated the contact ion pair (CIP) to solvent-separated …

Gas-Phase Vibrational Spectroscopy of Microhydrated Magnesium Nitrate Ions [MgNO3(H2O)1−4]+

L Jiang, T Wende, R Bergmann, G Meijer… - Journal of the …, 2010 - ACS Publications
Infrared photodissociation spectra of buffer-gas-cooled [MgNO3 (H2O) n]+ complexes with
n= 1− 4 are measured in the O− H stretching region. The observed bands are assigned to …

How are completely desolvated ions produced in electrospray ionization: insights from molecular dynamics simulations

CD Daub, NM Cann - Analytical chemistry, 2011 - ACS Publications
We apply molecular dynamics (MD) simulations to study the final phase of electrospray
ionization (ESI), where an ion loses all of its associated solvent molecules. By applying an …

Gas-Phase Models for Catalysis:  Alkane Activation and Olefin Epoxidation by the Triatomic Cation Ag2O+

J Roithova, D Schröder - Journal of the American Chemical …, 2007 - ACS Publications
Electrospray ionization of aqueous silver nitrate is used for the preparation of the disilver-
oxide cation Ag2O+ in the gas phase. The mass-selected cation is capable of activating C …