Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions

GJ Cheng, X Zhang, LW Chung, L Xu… - Journal of the American …, 2015 - ACS Publications
Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …

Elusive reaction intermediates in solution explored by ESI‐MS: Reverse periscope for mechanistic investigations

C Iacobucci, S Reale… - Angewandte Chemie …, 2016 - Wiley Online Library
Just as periscopes allow a submarine to visually search for objects above the surface of the
sea, in a reversed periscope fashion electrospray mass spectrometry (ESI‐MS) can analyze …

Protomers of benzocaine: solvent and permittivity dependence

S Warnke, J Seo, J Boschmans, F Sobott… - Journal of the …, 2015 - ACS Publications
The immediate environment of a molecule can have a profound influence on its properties.
Benzocaine, the ethyl ester of para-aminobenzoic acid that finds an application as a local …

Submicron sized water-stable metal organic framework (bio-MOF-11) for catalytic degradation of pharmaceuticals and personal care products

MR Azhar, P Vijay, MO Tadé, H Sun, S Wang - Chemosphere, 2018 - Elsevier
Water-stable and active metal organic frameworks (MOFs) are important materials for
mitigation of water contaminants via adsorption and catalytic reactions. In this study, a highly …

Infrared multiphoton dissociation spectroscopy with free‐electron lasers: On the road from small molecules to biomolecules

L Jašíková, J Roithová - Chemistry–A European Journal, 2018 - Wiley Online Library
Infrared multiphoton dissociation (IRMPD) spectroscopy is commonly used to determine the
structure of isolated, mass‐selected ions in the gas phase. This method has been widely …

A Combined IM‐MS/DFT Study on [Pd (MPAA)]‐Catalyzed Enantioselective C H Activation: Relay of Chirality through a Rigid Framework

GJ Cheng, P Chen, TY Sun, X Zhang… - … –A European Journal, 2015 - Wiley Online Library
A combined ion‐mobility mass spectrometry (IM‐MS) and DFT study has been employed to
investigate the mechanism and the origin of selectivity of palladium/mono‐N‐protected …

Tautomers and rotamers of curcumin: a combined UV spectroscopy, high-performance liquid chromatography, ion mobility mass spectrometry, and electronic structure …

P Chatterjee, SS Dutta… - The Journal of Physical …, 2022 - ACS Publications
The structures of tautomers and rotameric forms of curcumin, the bioactive compound
present in spice plant turmeric, have been investigated using ion mobility mass spectrometry …

The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface

A Gallo, ASF Farinha, M Dinis, AH Emwas… - Chemical …, 2019 - pubs.rsc.org
The recent application of electrosprays to characterize the air–water interface, along with the
reports on dramatically accelerated chemical reactions in aqueous electrosprays, have …

Studying gas-phase interconversion of tautomers using differential mobility spectrometry

JL Campbell, AMC Yang, LR Melo… - Journal of The …, 2016 - ACS Publications
In this study, we report on the use of differential mobility spectrometry (DMS) as a tool for
studying tautomeric species, allowing a more in-depth interrogation of these elusive isomers …

Effects of ESI conditions on kinetic trapping of the solution-phase protonation isomer of p-aminobenzoic acid in the gas phase

AL Patrick, AP Cismesia, LF Tesler, NC Polfer - International journal of …, 2017 - Elsevier
The effects of electrospray ionization (ESI) solvent and source temperature on the relative
abundance of the preferred solution-phase (N-protonated; ie amine) versus preferred gas …