scholarly journals The Effect Mechanism of Fe on Coal Pyrolysis to NOx Precursors: Quantum Chemical Calculations and Mass Spectrometry Experiments

ACS Omega ◽  
2020 ◽  
Vol 5 (36) ◽  
pp. 23247-23256
Author(s):  
Ping Chen ◽  
Dongfang Wang ◽  
Mingyan Gu ◽  
Guang Chen ◽  
Xiangyong Huang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Coal Pyrolysis ◽  
Effect Mechanism

scholarly journals Argentate(i) and (iii) complexes as intermediates in silver-mediated cross-coupling reactions

2018 ◽  
Vol 54 (40) ◽  
pp. 5086-5089 ◽  
Author(s):  
Sebastian Weske ◽  
Richard A. Hardin ◽  
Thomas Auth ◽  
Richard A. J. O’Hair ◽  
Konrad Koszinowski ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nmr Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Cross Coupling ◽  
Coupling Reactions ◽  
Cross Coupling Reactions ◽  
Esi Mass Spectrometry

Silver-mediated cross-coupling reactions proceed via anionic ate complexes, which have been characterized by a combination of NMR spectroscopy, ESI mass spectrometry, and quantum-chemical calculations.

Electrospray Ionization Tandem Mass Spectrometry of 3-[4-Bis-N,N-(2-Chloroethyl)Aminophenyl]Acetates of the Estrane Series

2007 ◽  
Vol 13 (3) ◽  
pp. 207-211 ◽  
Author(s):  
V.I. Kadentsev ◽  
A.O. Chizhov ◽  
O.S. Chizhov ◽  
N.G. Kolotyrkina ◽  
A.A. Kutin ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Electrospray Ionization ◽  
Quantum Chemical Calculations ◽  
Functional Groups ◽  
Quantum Chemical ◽  
Tandem Mass ◽  
Simplified Models ◽  
Fragmentation Pathways ◽  
Ionization Tandem Mass Spectrometry

Collision-induced fragmentation of the [M + Na]+ and [M + H]+ ions generated from 3-[4- bis-N,N-(2-chloroethyl)aminophenyl]-acetates in the estrane series under electrospray/ionization was studied. Some regularities in fragmentation pathways depending on the nature of functional groups were established. Formation of the [(M + Na) – NaCl]+ ions along with [(M + Na) – HCl]+ ions from the [M + Na]+ ions was explained using quantum chemical calculations for some simplified models.

Consecutive Methane Activation Mediated by Single Metal Boride Cluster Anions NbB4−

2021 ◽  
Author(s):  
Ying Li ◽  
Ming Wang ◽  
Yongqi Ding ◽  
Chongyang Zhao ◽  
Jia-Bi Ma
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Methane Activation ◽  
Cluster Ions ◽  
Metal Boride ◽  
Cluster Anions ◽  
Phase Cluster

Cleavage all C−H bonds in two methane molecules by gas-phase cluster ions at room temperature is a challenging task. Herein, mass spectrometry and quantum chemical calculations have been used to...

The Generation of Low-Valence Tin Derivatives, RSn(I), in the Gas-Phase by Neutralization—reionization Mass Spectrometry

2002 ◽  
Vol 8 (5) ◽  
pp. 351-357 ◽  
Author(s):  
Dmitri Zagorevskii ◽  
Yang Yuan ◽  
C. Michael Greenlief ◽  
Alexander A. Mommers
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Quantum Chemical Calculations ◽  
Molecular Species ◽  
Quantum Chemical ◽  
Mass Spectra ◽  
Stable Species ◽  
The Stability ◽  
Franck Condon

Neutralization-reionization mass spectrometry (NRMS) was applied to the generation and characterization of low-valence Sn(I) derivatives. The observation of recovery signals in the NR mass spectra of RSn+ ions (R=H, Cl, Br, CH3, C2H, C6H5) demonstrated that their neutral counterparts are stable species in the gas-phase with a lifetime of at least 5 μs. According to quantum chemical calculations, a favorable Franck–Condon factor may contribute to the stability of RSn neutrals generated in the NR event. The experimental results for tin acetylide and phenyltin are the first examples of the generation of these previously unknown molecular species.

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