How to compute electron ionization mass spectra from first principles
The prediction of electron ionization (EI) mass spectra (MS) from first principles has been a
major challenge for quantum chemistry (QC). The unimolecular reaction space grows rapidly …
major challenge for quantum chemistry (QC). The unimolecular reaction space grows rapidly …
Unimolecular reaction energies for polycyclic aromatic hydrocarbon ions
Imaging photoelectron photoion coincidence spectroscopy was employed to explore the
unimolecular dissociation of the ionized polycyclic aromatic hydrocarbons (PAHs) …
unimolecular dissociation of the ionized polycyclic aromatic hydrocarbons (PAHs) …
Photodissociation of Pyrene Cations: Structure and Energetics from C16H10+ to C14+ and Almost Everything in Between
The unimolecular dissociation of the pyrene radical cation, C16H10+•, has been explored
using a combination of computational techniques and experimental approaches, such as …
using a combination of computational techniques and experimental approaches, such as …
Why Do Large Ionized Polycyclic Aromatic Hydrocarbons Not Lose C2H2?
BJ West, L Lesniak, PM Mayer - The Journal of Physical Chemistry …, 2019 - ACS Publications
The reaction mechanisms for the loss of C2H2 from the ions of anthracene, phenanthrene,
tetracene, and pyrene were calculated at the B3-LYP/6-311++ G (2d, p) level of theory and …
tetracene, and pyrene were calculated at the B3-LYP/6-311++ G (2d, p) level of theory and …
Ligand-controlled gold-catalyzed cycloisomerization of 1, n-enyne esters toward synthesis of dihydronaphthalene
SK Thummanapelli, S Hosseyni, Y Su… - Chemical …, 2016 - pubs.rsc.org
We describe herein a gold-catalyzed rearrangement of propargyl esters followed by allene–
ene cyclization to afford substituted bicyclic [4.4. 0] dihydronaphthalene compounds. This …
ene cyclization to afford substituted bicyclic [4.4. 0] dihydronaphthalene compounds. This …
Photodissociation of aliphatic PAH derivatives under relevant astrophysical conditions
Context. The interaction of polycyclic aromatic hydrocarbons (PAHs) with vacuum ultraviolet
(VUV) photons triggers the emission of the well-known aromatic infrared bands (AIBs), but …
(VUV) photons triggers the emission of the well-known aromatic infrared bands (AIBs), but …
Dissociative Photoionization of the C7H8 Isomers Cycloheptatriene and Toluene: Looking at Two Sides of the Same Coin Simultaneously
The dissociation of energy-selected 1, 3, 5-cycloheptatriene (CHT) and toluene (Tol) cations
was investigated by imaging photoelectron photoion coincidence spectroscopy. In the …
was investigated by imaging photoelectron photoion coincidence spectroscopy. In the …
Dissociation of the anthracene radical cation: a comparative look at iPEPICO and collision-induced dissociation mass spectrometry results
The dissociation of the anthracene radical cation has been studied using two different
methods: imaging photoelectron photoion coincidence spectrometry (iPEPCO) and …
methods: imaging photoelectron photoion coincidence spectrometry (iPEPCO) and …
Competitive dehydrogenation and backbone fragmentation of superhydrogenated PAHs: A laboratory study
Superhydrogenated polycyclic aromatic hydrocarbons (PAHs) have been suggested to
catalyze the formation of H 2 in certain regions of space, but it remains unclear under which …
catalyze the formation of H 2 in certain regions of space, but it remains unclear under which …
Breakdown products of gaseous polycyclic aromatic hydrocarbons investigated with infrared ion spectroscopy
We report on a common fragment ion formed during the electron-ionization-induced
fragmentation of three different three-ring polycyclic aromatic hydrocarbons (PAHs), fluorene …
fragmentation of three different three-ring polycyclic aromatic hydrocarbons (PAHs), fluorene …