AI Article Synopsis
- The neutral compound NCCCCCN can be produced in a mass spectrometer through a series of charge stripping reactions that start with NCCCCH(OEt)(CN) and involve hydrocarbon interactions.
- A comparison of neutralization/reionization and charge reversal spectra shows that some neutral NCCCCCN molecules are energized, leading them to rearrange into an isomer that loses carbon.
- An advanced theoretical study reveals that the triplet form of NCCCCCN is the most stable state, requires special molecular orbital theory for accurate description, and identifies key reaction pathways for carbon loss, primarily through a rearrangement process.
Article Abstract
Neutral NCCCCCN may be prepared in a collision cell of a VG ZAB 2HF mass spectrometer by charge stripping of (NCCCCCN)(*-), formed in the ion source by the process NCCCCH(OEt)(CN) + HO(-) --> H(2)O + NCCCC(-)(OEt)(CN) --> (NCCCCCN)(*-) + EtO(*). A comparison of the neutralization/reionization ((-)NR(+)) and charge reversal ((-)CR(+)) spectra of (NCCCCCN)(*-) indicate that some neutrals NCCCCCN are energized and rearrange to an isomer which decomposes by loss of carbon. An ab initio study at the CCSD(T)/cc-pVTZ//B3LYP/6-311+G(3df) level of theory indicates that (i) triplet NCCCCCN is the ground state with a T/S energy gap of -14.9 kcal mol(-1); (ii) the structures of triplet and singlet NCCCCCN need to be described by molecular obital theory, and a simple valence bond approach cannot be used for this system; and (iii) there are several possible routes by which an energized neutral may lose carbon, but the major route involves the triplet nitrile to isonitrile rearrangement NCCCCCN --> CNCCCCN --> NCCCCN + C.
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