75366-10-8Relevant academic research and scientific papers
Structure Elucidation Using Gas Chromatography-Infrared Spectroscopy/Mass Spectrometry Supported by Quantum Chemical IR Spectrum Simulations
Doetzer, Reinhard,Kulsing, Chadin,Marriott, Philip J.,Nolvachai, Yada,Salzmann, Susanne,Steiner, Sandra,Zavahir, J. Shezmin
, p. 15508 - 15516 (2021/11/23)
An improved strategy for compound identification incorporating gas chromatography hyphenated with Fourier transform infrared spectroscopy and mass spectroscopy (GC-FTIR/MS) is reported. (Over)reliance on MS may lead either to ambiguous identity or to incorrect identification of a compound. However, the MS result is useful to provide a cohort of possible compounds. The IR result for each tentative compound match was then simulated using molecular modeling, to provide functional group and isomer differentiation information, and then compared with the experimental FTIR result, offering identification based on both MS and IR. Several basis sets were evaluated for IR simulations; Def2-TZVPP was a suitable basis set and correlated well with experimental data. The approach was applied to industrial applications, confirming the isomers of 2,3-bis(thiosulfanyl)-but-2-enedinitrile, bromination products of 1-bromo-2,3-dimethylbenzene, and autoxidative degradation of phenyl-di-tert-butylphosphine.
DIARYLSULFONES AS 5-HT2A ANTAGONISTS
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Page/Page column 87, (2008/06/13)
Compounds of formula (I) are potent and selective antagonists of the human 5-HT2A receptor, and hence useful in treatment of a variety of adverse conditions of the CNS.
Regioselective Ring Opening in Substituted Benzocyclopropenes. An Alternative or Complementary Mechanism for Electrophilic Substitution Involving Attack at a ? Bond
Bee, Lim Keow,Garratt, Peter J.,Mansuri, Muzamil M.
, p. 7076 - 7079 (2007/10/02)
2-Methylbenzocyclopropene (5) reacts with bromine, iodine, and HCl to give the m-xylenes 12a,c,d as the major products, whereas it reacts with silver nitrate in the presence of ethanol and aniline to give the o-xylenes 11e,f as the major products.Similarly, 3-methylbenzocyclopropene (10) gives mainly m-xylenes 14a,c,d with halogens and HCl and gives p-xylenes 13e,f with silver nitrate and ethanol or aniline.Cyclopropabenzocyclobutene (15) also gives different products with halogens and silver nitrate, but in this case HCl gives the same type of product as the silver ion.The difference in electrophilic behavior of 5, 10, and 15 toward the two types of reagents is suggested to arise from attack of the silver ion (and the proton in the case of 15) on the ? electrons of the cyclopropyl ring.
