High-throughput non-targeted chemical structure identification by searching chemical databases using gas-phase infrared spectra

2021 ◽  
Author(s):  
Erandika Karunaratne ◽  
Dennis Hill ◽  
Philipp Pracht ◽  
Jose Gascon ◽  
Stefan Grimme ◽  
...  
Keyword(s):  
Gas Phase ◽  
High Throughput ◽  
Infrared Spectra ◽  
Chemical Structure ◽  
Structure Identification ◽  
Chemical Databases

High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra

2021 ◽  
Author(s):  
Erandika Karunaratne ◽  
Dennis W. Hill ◽  
Philipp Pracht ◽  
José A. Gascón ◽  
Stefan Grimme ◽  
...  
Keyword(s):  
Gas Phase ◽  
High Throughput ◽  
Infrared Spectra ◽  
Chemical Structure ◽  
Structure Identification

scholarly journals Preparation and the Microwave and Infrared Spectra of Vinyl Ketene

1979 ◽  
Vol 34 (11) ◽  
pp. 1269-1274 ◽  
Author(s):  
Erik Bjarnov
Keyword(s):  
Dipole Moment ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Room Temperature ◽  
Normal Modes ◽  
Spectroscopic Constants ◽  
Electrical Dipole ◽  
Electrical Dipole Moment ◽  
Vacuum Pyrolysis ◽  
Modes Of Vibration

Vinyl ketene (1,3-butadiene-1-one) has been synthesized by vacuum pyrolysis of 3-butenoic 2-butenoic anhydride. The microwave and infrared spectra of vinyl ketene in the gas phase at room temperature have been studied. The trans-rotamer has been identified, and the spectroscopic constants were found to be Ã= 39571(48) MHz, B̃ = 2392.9252(28) MHz, C̃ = 2256.0089(28) MHz, ⊿j = 0.414(31) kHz, and ⊿JK = - 34.694(92) kHz. The electrical dipole moment was found to be 0.987(23) D with μa = 0.865(14) D and μb = 0.475(41) D. A tentative assignment has been made for 17 of the 21 normal modes of vibration

scholarly journals IR photofragmentation of the phenyl cation: spectroscopy and fragmentation pathways

2021 ◽  
Vol 23 (7) ◽  
pp. 4334-4343
Author(s):  
Sandra D. Wiersma ◽  
Alessandra Candian ◽  
Joost M. Bakker ◽  
Giel Berden ◽  
John R. Eyler ◽  
...  
Keyword(s):  
Gas Phase ◽  
Spectral Range ◽  
Infrared Spectra ◽  
Fragmentation Pathways ◽  
Phenyl Cation

We present the gas-phase infrared spectra of the phenyl cation, phenylium, in its perprotio (C6H5+) and perdeutero (C6D5+) forms, in the 260–1925 cm−1 (5.2–38 μm) spectral range, and investigate the observed photofragmentation.

Gas phase infrared spectra and corresponding DFT calculations of , -diphenylpolyenes

2010 ◽  
Vol 259 (1) ◽  
pp. 11-15 ◽  
Author(s):  
Lars Biemann ◽  
Michaela Braun ◽  
Karl Kleinermanns
Keyword(s):  
Dft Calculations ◽  
Gas Phase ◽  
Infrared Spectra

scholarly journals Infrared Spectra of Gas-Phase V+−(Benzene) and V+−(Benzene)2Complexes

2002 ◽  
Vol 124 (8) ◽  
pp. 1562-1563 ◽  
Author(s):  
D. van Heijnsbergen ◽  
G. von Helden ◽  
G. Meijer ◽  
P. Maitre ◽  
M. A. Duncan
Keyword(s):  
Gas Phase ◽  
Infrared Spectra

Infrared spectra of homogeneous and heterogeneous proton-bound dimers in the gas phase

2005 ◽  
Vol 7 (14) ◽  
pp. 2747 ◽  
Author(s):  
Travis D. Fridgen ◽  
Luke MacAleese ◽  
Philippe Maitre ◽  
Terry B. McMahon ◽  
Pierre Boissel ◽  
...  
Keyword(s):  
Gas Phase ◽  
Infrared Spectra

scholarly journals THE USE OF INFRARED SPECTROPHOTOMETRY FOR THE ESTIMATION OF SMALL QUANTITIES OF SOME HALOGENATED HYDROCARBONS

1953 ◽  
Vol 31 (4) ◽  
pp. 328-337 ◽  
Author(s):  
L. Breitman ◽  
E. W. R. Steacie
Keyword(s):  
Quantitative Analysis ◽  
Carbon Tetrachloride ◽  
Gas Phase ◽  
Infrared Spectra ◽  
Methyl Chloride ◽  
Ternary Mixtures ◽  
Halogenated Hydrocarbons ◽  
Infrared Spectrophotometry ◽  
Absorption Bands ◽  
Binary And Ternary Mixtures

The infrared spectra of chloral, carbon tetrachloride, and chloroform have been determined between 1500 and 650 cm.−1 over a range of pressures in the gas phase. Absorption bands suitable for the quantitative analysis of binary and ternary mixtures of the components have been selected and their peak intensities shown to obey Beer's Law over the range of pressures studied. Ternary mixtures have been analyzed from the spectra with an accuracy of about 20%.The spectra of dichloromethane and methyl chloride have also been measured under comparable conditions.

scholarly journals Norman Sheppard. 16 May 1921—10 April 2015

2018 ◽  
Vol 65 ◽  
pp. 357-380
Author(s):  
James J. Turner ◽  
Michael A. Chesters
Keyword(s):  
Gas Phase ◽  
Royal Society ◽  
Chemical Structure ◽  
Discussion Group ◽  
Significant Feature ◽  
International Union ◽  
East Anglia ◽  
New Developments ◽  
Spare Time ◽  
Group Member

Norman Sheppard was an exceptional man as scientist, teacher and administrator, but he was also kind, generous, honourable and extremely modest. He was the international expert on the application of vibrational spectroscopy to molecular structure, in solids, on surfaces, in solution and in the gas phase. One significant feature of his science was that he was always on the lookout for new developments in spectroscopy to apply to chemical structure (e.g. NMR, RAIRS, EELS). Always passionate about expanding higher education opportunities, he moved from Cambridge in 1964—as Professor of Chemical Physics—to help Professor Alan Katritzky (FRS) found the chemistry department at the new University of East Anglia. He was heavily involved in national and international matters: council member of the Royal Society; president of the Faraday Division of the Royal Society of Chemistry; member of the Infrared and Raman Discussion Group and first chairman of the NMR Discussion Group; member of the International Union of Pure and Applied Chemistry and several of its committees. His early work in two major areas of spectroscopy was very important in underpinning their use in chemical analysis, central to industry and forensic science. He was a devoted family man. In his spare time he was fascinated by architecture, nature and photography. Latterly he became interested in the science–religion debate and the philosophy of science.

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