Gas-phase synthetic pathways to benzene and benzonitrile: a combined microwave and thermochemical investigation

2019 ◽  
Vol 21 (6) ◽  
pp. 2946-2956 ◽  
Author(s):  
Kin Long Kelvin Lee ◽  
Brett A. McGuire ◽  
Michael C. McCarthy
Keyword(s):  
Low Temperature ◽  
Gas Phase ◽  
Molecular Clouds ◽  
Theoretical Calculations ◽  
Microwave Spectroscopy ◽  
Temperature Conditions ◽  
Thermochemical Investigation

Microwave spectroscopy and theoretical calculations show the formation of benzene – traced by benzonitrile – is efficient at low temperature conditions relevant to cold molecular clouds such as TMC-1.

scholarly journals Silacyclohexanes, Sila(hetero)cyclohexanes and Related Compounds: Structure and Conformational Analysis

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1624 ◽  
Author(s):  
Bagrat A. Shainyan
Keyword(s):  
Nmr Spectroscopy ◽  
Electron Diffraction ◽  
Low Temperature ◽  
Conformational Analysis ◽  
Gas Phase ◽  
Theoretical Calculations ◽  
Gas Electron Diffraction ◽  
Experimental Measurements ◽  
Related Compounds

Conformational analysis of Si-mono- and Si,Si-disubstituted silacyclohexanes as well as their analogues with a heteroatom(s) in the ring is reviewed with the focus on the recent results. Experimental measurements in the gas phase (gas electron diffraction, GED) and low temperature NMR spectroscopy (LT NMR) on 1H, 13C and 29Si nuclei are described along with theoretical calculations at the DFT and MP2 levels of theory. Structural and conformational specific features are shown to be principally different from those of the carbon predecessors—the corresponding cyclohexanes, oxanes, thianes and piperidines. The role of various effects (steric, hyperconjugation, stereoelectronic, electrostatic) is demonstrated.

Gas-phase pyrolysis of trans 3-pentenenitrile: competition between direct and isomerization-mediated dissociation

2021 ◽  
Vol 23 (11) ◽  
pp. 6462-6471
Author(s):  
Piyush Mishra ◽  
Sean M. Fritz ◽  
Sven Herbers ◽  
Alexander M. Mebel ◽  
Timothy S. Zwier
Keyword(s):  
Gas Phase ◽  
Molecular Beam ◽  
Microwave Spectroscopy ◽  
Radical Species ◽  
Flash Pyrolysis

The flash pyrolysis of trans 3-pentenenitrile was studied by mass-correlated broadband microwave spectroscopy, where both molecular and radical species were observed within our jet-cooled molecular beam, including 2,4-pentadienenitrile.

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