Mechanistic Study of Thermal Decomposition of Hexamethyldisilane by Flash Pyrolysis Vacuum Ultraviolet Photoionization Time-of-Flight Mass Spectrometry and Density Functional Theory

2019 ◽  
Vol 123 (49) ◽  
pp. 10520-10528 ◽  
Author(s):  
Xinghua Liu ◽  
Jingsong Zhang ◽  
Alexis Vazquez ◽  
Daxi Wang ◽  
Shuyuan Li
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Time Of Flight ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Flash Pyrolysis ◽  
Flight Mass Spectrometry

Mechanism of the thermal decomposition of tetramethylsilane: a flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry and density functional theory study

2018 ◽  
Vol 20 (27) ◽  
pp. 18782-18789 ◽  
Author(s):  
Xinghua Liu ◽  
Jingsong Zhang ◽  
Alexis Vazquez ◽  
Daxi Wang ◽  
Shuyuan Li
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Time Of Flight ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Flash Pyrolysis ◽  
Flight Mass Spectrometry

Silene/silyene conversion via 1,2-shift plays an important role in H2 elimination in the process of the thermal decomposition of tetramethylsilane.

scholarly journals Nitroimidazolic radiosensitizers investigated by electrospray ionization time-of-flight mass spectrometry and density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 45211-45221 ◽  
Author(s):  
S. Pandeti ◽  
L. Feketeová ◽  
T. J. Reddy ◽  
H. Abdoul-Carime ◽  
B. Farizon ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Electrospray Ionization ◽  
Density Functional ◽  
Time Of Flight ◽  
Negative Ions ◽  
Radical Anions ◽  
Functional Theory ◽  
Ionization Time ◽  
Flight Mass Spectrometry

Formation of positive and negative ions and radical anions of 5-nitroimidazolic radiosensitizers and their ability to form these ions.

scholarly journals Thermal decomposition of cyclohexane by flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry: a study on the initial unimolecular decomposition mechanism

2021 ◽  
Vol 23 (16) ◽  
pp. 9804-9813
Author(s):  
Kuanliang Shao ◽  
Xinghua Liu ◽  
Paul J. Jones ◽  
Ge Sun ◽  
Mariah Gomez ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Thermal Decomposition ◽  
Vacuum Ultraviolet ◽  
Time Of Flight ◽  
Decomposition Mechanism ◽  
Bond Rupture ◽  
Unimolecular Decomposition ◽  
Flash Pyrolysis ◽  
Flight Mass Spectrometry

Cyclohexane decomposes mainly via C–C bond rupture producing 1,6-hexyl diradical. The diradical leads to 1-hexene and can also directly dissociate. C6H12 does not decompose to ˙C6H11 + H. Benzene can be formed via sequential H2 eliminations of C6H12.

scholarly journals Geometries and energetics of methanol–ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study

2007 ◽  
Vol 85 (10) ◽  
pp. 843-852 ◽  
Author(s):  
Y Liu ◽  
S Consta ◽  
F Ogeer ◽  
Y J Shi ◽  
R H Lipson
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Single Photon ◽  
Cluster Formation ◽  
Time Of Flight ◽  
Cluster Ions ◽  
Flight Mass Spectrometry ◽  
Hydrogen Bonded

Hydrogen-bonded clusters, formed above liquid methanol (Me) and ethanol (Et) mixtures of various compositions, were entrained in a supersonic jet and probed using 118 nm vacuum ultraviolet (VUV) laser single-photon ionization/time-of-flight mass spectrometry. The spectra are dominated by protonated cluster ions, formed by ionizing hydrogen-bonded MemEtn neutrals, m = 0–4, n = 0–3, and m + n = 2–5. The structures and energetics of the neutral and ionic species were investigated using both the all-atom optimized potential for liquid state, OPLS-AA, and the density functional (DFT) calculations. The energetic factors affecting the observed cluster distributions were examined. Calculations indicate that the large change in binding energy going from trimer to tetramer can be attributed more to pair-wise interactions than to cooperativity effects.Key words: alcohol clusters, cluster formation, DFT calculations, mass spectrometry, vacuum ultraviolet laser.

Nb2BN2− cluster anions reduce four carbon dioxide molecules: reactivity enhancement by ligands

2020 ◽  
Vol 49 (40) ◽  
pp. 14081-14087 ◽  
Author(s):  
Hai-Yan Zhou ◽  
Ming Wang ◽  
Yong-Qi Ding ◽  
Jia-Bi Ma
Keyword(s):  
Mass Spectrometry ◽  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cluster Anions ◽  
Gas Phase Reactions ◽  
Functional Theory ◽  
Flight Mass Spectrometry

The thermal gas-phase reactions of Nb2BN2− cluster anions with carbon dioxide have been explored by using the art of time-of-flight mass spectrometry and density functional theory calculations.

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