FACILE FORMATION OF ACETIC SULFURIC ANHYDRIDE IN A SUPERSONIC JET: CHARACTERIZATION BY MICROWAVE SPECTROSCOPY AND COMPUTATIONAL CHEMISTRY

2017 ◽  
Author(s):  
Anna Huff ◽  
Ken Leopold ◽  
Becca Mackenzie ◽  
CJ Smith
Keyword(s):  
Computational Chemistry ◽  
Supersonic Jet ◽  
Microwave Spectroscopy ◽  
Sulfuric Anhydride

Gas phase observation and microwave spectroscopic characterization of formic sulfuric anhydride

Science ◽  
2015 ◽  
Vol 349 (6243) ◽  
pp. 58-61 ◽  
Author(s):  
Rebecca B. Mackenzie ◽  
Christopher T. Dewberry ◽  
Kenneth R. Leopold
Keyword(s):  
Gas Phase ◽  
Sulfur Trioxide ◽  
Density Functional ◽  
Supersonic Jet ◽  
Cycloaddition Reaction ◽  
Spectroscopic Characterization ◽  
Microwave Spectroscopy ◽  
Sulfuric Anhydride ◽  
Functional Theory

We report the observation of a covalently bound species, formic sulfuric anhydride (FSA), that is produced from formic acid and sulfur trioxide under supersonic jet conditions. FSA has been structurally characterized by means of microwave spectroscopy and further investigated by using density functional theory and ab initio calculations. Theory indicates that a π2 + π2 + σ2 cycloaddition reaction between SO3 and HCOOH is a plausible pathway to FSA formation and that such a mechanism would be effectively barrierless. We speculate on the possible role that FSA may play in the Earth’s atmosphere.

Disentangling the complex network of non-covalent interactions in fenchone hydrates via rotational spectroscopy and quantum chemistry

2021 ◽  
Author(s):  
Mhamad Chrayteh ◽  
Ecaterina Burevschi ◽  
Donatella Loru ◽  
Therese R. Huet ◽  
Pascal Dréan ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Computational Chemistry ◽  
Complex Network ◽  
Microwave Spectroscopy ◽  
Rotational Spectroscopy ◽  
Non Covalent Interactions ◽  
First Time ◽  
Covalent Interactions

The hydrates of the monoterpenoid fenchone (C10H16O).(H2O)n (n=1,2,3) were investigated both by computational chemistry and microwave spectroscopy. Two monohydrates, three dihydrates and for the first time three trihydrates have been...

Observation of Two Conformers of Acrylic Sulfuric Anhydride by Microwave Spectroscopy

2017 ◽  
Vol 121 (47) ◽  
pp. 9074-9080 ◽  
Author(s):  
C. J. Smith ◽  
Anna K. Huff ◽  
Rebecca B. Mackenzie ◽  
Kenneth R. Leopold
Keyword(s):  
Microwave Spectroscopy ◽  
Sulfuric Anhydride

Supersonic jet spectrometry of chemical species resulting from thermal decomposition of polystyrene and polycarbonate

1992 ◽  
Vol 64 (19) ◽  
pp. 931A-940A ◽  
Author(s):  
Totaro Imasaka ◽  
Masami Hozumi ◽  
Nobuhiko Ishibashi
Keyword(s):  
Thermal Decomposition ◽  
Supersonic Jet ◽  
Chemical Species
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