scholarly journals Interstellar dimethyl ether gas-phase formation: a quantum chemistry and kinetics study

2018 ◽  
Vol 482 (3) ◽  
pp. 3567-3575 ◽  
Author(s):  
Dimitrios Skouteris ◽  
Nadia Balucani ◽  
Cecilia Ceccarelli ◽  
Noelia Faginas Lago ◽  
Claudio Codella ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Dimethyl Ether ◽  
Phase Formation ◽  
Kinetics Study

In-situ kinetics study of gas phase formation in the system Ga/In-AsCl 3 -HCl-H 2 by UV spectroscopy

2001 ◽  
Author(s):  
Valery A. Voronin ◽  
Sergey K. Guba ◽  
Marina A. Litvin ◽  
A. Y. Kulikov
Keyword(s):  
Gas Phase ◽  
Phase Formation ◽  
Uv Spectroscopy ◽  
Kinetics Study

Mechanism and Direct Kinetics Study on the Homogeneous Gas-Phase Formation of PBDD/Fs from 2-BP, 2,4-DBP, and 2,4,6-TBP as Precursors

2011 ◽  
Vol 45 (5) ◽  
pp. 1917-1925 ◽  
Author(s):  
Wanni Yu ◽  
Jingtian Hu ◽  
Fei Xu ◽  
Xiaoyan Sun ◽  
Rui Gao ◽  
...  
Keyword(s):  
Gas Phase ◽  
Phase Formation ◽  
Kinetics Study

scholarly journals The homogeneous gas-phase formation mechanisms of PCPTs/PCDTs/PCDFs from the radical/radical cross-condensation of 2-CPR and 2-CTPR: a theoretical, mechanistic and kinetics study

RSC Advances ◽  
2021 ◽  
Vol 11 (21) ◽  
pp. 12626-12640
Author(s):  
Ying Li ◽  
Yanan Han ◽  
Zhuochao Teng ◽  
Xianwei Zhao ◽  
Yanhui Sun ◽  
...  
Keyword(s):  
Gas Phase ◽  
Phase Formation ◽  
Formation Mechanisms ◽  
Kinetics Study

Homogeneous gas-phase formation mechanisms of PCPT/DT/DFs from the radical/radical cross-condensation of 2-CPR and 2-CTPR are proposed.

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

2017 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Heavy Metals ◽  
Gas Phase ◽  
Phase Formation ◽  
Inorganic Compounds ◽  
Formation Enthalpy ◽  
Computational Time ◽  
Gas Formation ◽  
Formation Enthalpies ◽  
Knudsen Effusion Mass Spectrometry ◽  
Semi Empirical

<p>In the present work, are calculated the gas formation enthalpies (SE; PM3 and PM6) for tin borates: SnB<sub>2</sub>O<sub>4</sub><sup> </sup>and Sn<sub>2</sub>B<sub>2</sub>O<sub>5</sub>. The calculated values are compared with experimental ones, obtained by Knudsen effusion mass spectrometry [3]. It is shown that SE methods, besides their lower computational time consuming can, indeed, provide reliable gas phase formation enthalpy values for inorganic compounds containing heavy metals.</p>

scholarly journals The role of radiolysis in the modelling of C2H4O2 isomers and dimethyl ether in cold dark clouds

2020 ◽  
Vol 500 (3) ◽  
pp. 3414-3424
Author(s):  
Alec Paulive ◽  
Christopher N Shingledecker ◽  
Eric Herbst
Keyword(s):  
Gas Phase ◽  
Dimethyl Ether ◽  
Recent Observation ◽  
Cosmic Ray ◽  
Thermal Method ◽  
Dark Clouds ◽  
Ice Surface ◽  
Dust Grain ◽  
Complex Organic

ABSTRACT Complex organic molecules (COMs) have been detected in a variety of interstellar sources. The abundances of these COMs in warming sources can be explained by syntheses linked to increasing temperatures and densities, allowing quasi-thermal chemical reactions to occur rapidly enough to produce observable amounts of COMs, both in the gas phase, and upon dust grain ice mantles. The COMs produced on grains then become gaseous as the temperature increases sufficiently to allow their thermal desorption. The recent observation of gaseous COMs in cold sources has not been fully explained by these gas-phase and dust grain production routes. Radiolysis chemistry is a possible non-thermal method of producing COMs in cold dark clouds. This new method greatly increases the modelled abundance of selected COMs upon the ice surface and within the ice mantle due to excitation and ionization events from cosmic ray bombardment. We examine the effect of radiolysis on three C2H4O2 isomers – methyl formate (HCOOCH3), glycolaldehyde (HCOCH2OH), and acetic acid (CH3COOH) – and a chemically similar molecule, dimethyl ether (CH3OCH3), in cold dark clouds. We then compare our modelled gaseous abundances with observed abundances in TMC-1, L1689B, and B1-b.

Gas-Phase Formation of the Gomberg-Bachmann Magnesium Ketyl

2008 ◽  
Vol 47 (47) ◽  
pp. 9118-9121 ◽  
Author(s):  
Charlene C. L. Thum ◽  
George N. Khairallah ◽  
Richard A. J. O'Hair
Keyword(s):  
Gas Phase ◽  
Phase Formation

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation

Gas-phase models of γ turns: Effect of side-chain/backbone interactions investigated by IR/UV spectroscopy and quantum chemistry

2005 ◽  
Vol 123 (8) ◽  
pp. 084301 ◽  
Author(s):  
Wutharath Chin ◽  
François Piuzzi ◽  
Jean-Pierre Dognon ◽  
Iliana Dimicoli ◽  
Michel Mons
Keyword(s):  
Quantum Chemistry ◽  
Gas Phase ◽  
Uv Spectroscopy ◽  
Side Chain ◽  
Phase Models
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