Computational organic chemistry: bridging theory and experiment in establishing the mechanisms of chemical reactions
Understanding the mechanisms of chemical reactions, especially catalysis, has been an
important and active area of computational organic chemistry, and close collaborations …
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
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 …
sea, in a reversed periscope fashion electrospray mass spectrometry (ESI‐MS) can analyze …
Protomers of benzocaine: solvent and permittivity dependence
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 …
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
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 …
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 …
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
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 …
investigate the mechanism and the origin of selectivity of palladium/mono‐N‐protected …
Automated and efficient quantum chemical determination and energetic ranking of molecular protonation sites
We present an automated quantum chemical protocol for the determination of preferred
protonation sites in organic and organometallic molecules containing up to a few hundred …
protonation sites in organic and organometallic molecules containing up to a few hundred …
Studying gas-phase interconversion of tautomers using differential mobility spectrometry
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 …
studying tautomeric species, allowing a more in-depth interrogation of these elusive isomers …
The chemical reactions in electrosprays of water do not always correspond to those at the pristine air–water interface
The recent application of electrosprays to characterize the air–water interface, along with the
reports on dramatically accelerated chemical reactions in aqueous electrosprays, have …
reports on dramatically accelerated chemical reactions in aqueous electrosprays, have …
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 …
present in spice plant turmeric, have been investigated using ion mobility mass spectrometry …