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• W2057676318 startingPage "796" @default.
• W2057676318 abstract "Dissociative electron ionization (70eV) of selenophene (C4H4Se) generates m/z 106 ions of composition [H2, C2, 80Se]+• and m/z 105 ions of [H, C2, 80Se]+. From tandem mass spectrometric experiments, Density Functional Theory (DFT) and ab initio calculations, it is concluded that these ions have the structure of selenoketene H2CCSe+• (1a+• )and selenoketyl HCCSe+ (2a+) ions respectively. The calculations predict that selenoketene ion 1a+• is separated by high energy barriers from its isomers selenirene (He)+• 1b+•, ethyne selenol (HCCSeH)+• 1c+•, (CCHSeH)+• 1d+• and (CCSeH2)+• 1e+•. The selenoketyl ion 2a+ is separated by high barriers from its isomers (CCHSe)+ 2b+, and (CCSeH)+ 2c+. Neutralization-reionization mass spectra (NRMS) of these structurally characterized ions confirmed that the corresponding neutral analogues, selenoketene H2CCSe 1a and selenoketyl radical HCCSe 2a• are stable in the rarefied gas phase. The relative, dissociation, and isomerization energies for selenoketene and selenoketyl ions and neutrals studied at B3LYP/6–31G(d,p) and G2/G2(MP2) levels are used to support and interpret the experimental results. Copyright © 2005 John Wiley & Sons, Ltd." @default.
• W2057676318 created "2016-06-24" @default.
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• W2057676318 date "2005-01-01" @default.
• W2057676318 modified "2023-09-24" @default.
• W2057676318 title "Selenoketene (H2CCSe)+• and selenoketyl cumulene (HCCSe)+ ions and their neutral counterparts: a tandem mass spectrometric and computational study" @default.
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• W2057676318 doi "https://doi.org/10.1002/jms.854" @default.
• W2057676318 hasPublicationYear "2005" @default.
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