Comment on: “Quantum Chemical Mass Spectrometry: Verification and Extension of the Mobile Proton Model for Histidine” by Julie Cautereels and Frank Blockhuys, J. Am. Soc. Mass Spectrom. 28, 1227-1235 (2017)

2017 ◽  
Vol 28 (12) ◽  
pp. 2728-2730 ◽  
Author(s):  
Benjamin J. Bythell
Keyword(s):  
Mass Spectrometry ◽  
Quantum Chemical ◽  
Mobile Proton ◽  
Mobile Proton Model ◽  
Mass Spectrom

Synthesis of metal-free tetraazaisobacteriochlorin and via template condensation of phthalogenes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 878-886
Author(s):  
Semyon V. Dudkin ◽  
Takahiro Kawata ◽  
Svetlana A. Belova ◽  
Yusuke Okada ◽  
Nagao Kobayashi
Keyword(s):  
Mass Spectrometry ◽  
Quantum Chemical ◽  
2D Nmr ◽  
Metal Free ◽  
Tert Butyl ◽  
H Nmr ◽  
Nmr Data ◽  
Template Condensation ◽  
Td Dft ◽  
Low Symmetry

The indium(III) complexes of (4-(tert-butyl)phenyl)-substituted tetraazaisobacteriochlorin (TAiBC) and tetraazachlorin (TAC) were synthesized by direct template condensation of bis(4-(tert-butyl)phenyl)fumaronitrile and tetramethylsuccinonitrile using indium(III) ion as a matrix. The corresponding metal-free tetraazaisobacteriochlorin and tetraazachlorin were obtained by demetallation of their indium(III) complexes. These metal-free complexes were characterized using elemental analysis, mass-spectrometry, 1H and [Formula: see text]C{1H}NMR spectroscopy, UV-vis and MCD spectroscopy as well as DFT and TD-DFT calculations. Due to the low symmetry of the molecules, the NMR data were complex, but could be assigned by collecting 1D- and 2D NMR data and comparing with the results of quantum chemical calculations. From the position of the pyrrole proton signal (6.78 ppm), it was found that the diatropic current of TAiBC is much weaker than that of TAC, and plausibly the weakest among porphyrinoids so far reported. Absorption and MCD spectra were reasonably interpreted using the calculated absorption spectra.

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
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