Characterization of iminothiosulfine-type ions [HNCS2]+/− and their neutral counterparts by mass spectrometry and computational chemistry☆
作者： S. Vivekananda , P. Raghunath , K. Bhanuprakash , R. Srinivas , Moschoula A. Trikoupis
DOI: 10.1016/S0009-2614(00)01283-5
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摘要: Abstract Electron ionization of rhodanine yields iminothiosulfine ions H – N C S + , 1b which readily communicate with the higher energy cyclic isomer CS 2 1a . CBS-QB3 and G aussian -2 model chemistries predict that one electron reduction reverses stability order but (singlet) neutrals remain connected via a negligible barrier. Neutralization–reionization (NR) experiments demonstrate singlet its heterocumulene are stable species in gas-phase. However, co-generated triplet dissociate into 3 HNC Confirmatory experimental evidence comes from charge reversal (CR) NR on anion −
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