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Quantum tunneling mediated low-temperature synthesis of interstellar hemiacetals
J Wang, AA Nikolayev, JH Marks… - The Journal of …, 2023 - ACS Publications
Sugars and sugar-related molecules are ubiquitous in carbonaceous meteorites and in star-
forming regions, but the underlying mechanisms of their formation have remained largely …
forming regions, but the underlying mechanisms of their formation have remained largely …
Mechanistical study on the formation of hydroxyacetone (CH 3 COCH 2 OH), methyl acetate (CH 3 COOCH 3), and 3-hydroxypropanal (HCOCH 2 CH 2 OH) along …
J Wang, JH Marks, AM Turner, AA Nikolayev… - Physical Chemistry …, 2023 - pubs.rsc.org
We unravel, for the very first time, the formation pathways of hydroxyacetone
(CH3COCH2OH), methyl acetate (CH3COOCH3), and 3-hydroxypropanal …
(CH3COCH2OH), methyl acetate (CH3COOCH3), and 3-hydroxypropanal …
Calculated ionization energies, orbital eigenvalues (HOMO), and related QSAR descriptors of organic molecules: a set of 61 experimental values enables elimination …
PR Tentscher - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Ionization energies (IEs) of organic compounds come in different forms—adiabatic, vertical,
as electrode potentials, or as orbital eigenvalues via Koopmans' theorem. They have been …
as electrode potentials, or as orbital eigenvalues via Koopmans' theorem. They have been …
Reactivity of hydrogen-bonded complexes of water, methanol, phenol and methyl amine
A Samuilov, Y Samuilov - New Journal of Chemistry, 2023 - pubs.rsc.org
The donor–acceptor and acid–base properties of organic compounds largely determine the
reactivity of organic compounds. Adiabatic ionization potentials, electron affinities, proton …
reactivity of organic compounds. Adiabatic ionization potentials, electron affinities, proton …
Infrared spectroscopy of the methanol cation and its methylene-oxonium isomer
The carbenium ion with nominal formula [C, H 4, O]+ is produced from methanol or ethylene
glycol in a pulsed-discharge supersonic expansion source. The ion is mass selected, and its …
glycol in a pulsed-discharge supersonic expansion source. The ion is mass selected, and its …
Strong-field Fourier transform vibrational spectroscopy of methanol cation and its isotopologues using few-cycle near-infrared laser pulses
T Ando, A Iwasaki, K Yamanouchi - Molecular Physics, 2019 - Taylor & Francis
Pump-probe measurements of methanol and its isotopologues (CH3OH, CH3OD and
CD3OH) were performed using near-infrared few-cycle intense laser pulses. The yields of …
CD3OH) were performed using near-infrared few-cycle intense laser pulses. The yields of …
Absolute photoabsorption cross-sections of methanol for terrestrial and astrophysical relevance
We investigate the methanol absorption spectrum in the range 5.5–10.8 eV to provide
accurate and absolute cross-sections values. The main goal of this study is to provide a …
accurate and absolute cross-sections values. The main goal of this study is to provide a …
Quantum Chemical Study of Addition–Elimination Reactions of Dimethyl Carbonate with Methylamine
AY Samuilov, DR Alekbaev, YD Samuilov - Russian Journal of Organic …, 2018 - Springer
The mechanisms of noncatalytic and autocatalytic addition–elimination reactions of dimethyl
carbonate with methylamine have been studied in terms of wB97XD/6-311++ G (df, p) …
carbonate with methylamine have been studied in terms of wB97XD/6-311++ G (df, p) …
[PDF][PDF] rsc. li/pccp
RI Kaiser - Phys. Chem. Chem. Phys, 2023 - uhmreactiondynamics.org
We unravel, for the very first time, the formation pathways of hydroxyacetone
(CH3COCH2OH), methyl acetate (CH3COOCH3), and 3-hydroxypropanal …
(CH3COCH2OH), methyl acetate (CH3COOCH3), and 3-hydroxypropanal …
Resonant two-photon ionization and mass-analyzed threshold ionization spectroscopy of 3, 5-difluorophenol
WC Peng, PY Wu, SY Tzeng, WB Tzeng - Chemical Physics Letters, 2018 - Elsevier
The first electronic transition and adiabatic ionization energies of 3, 5-difluorophenol
(35DFP) have been identified as 37614 cm− 1 and 72468 cm− 1, respectively. These energy …
(35DFP) have been identified as 37614 cm− 1 and 72468 cm− 1, respectively. These energy …