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The Long Elusive Acepentalene—Experimental and Theoretical Evidence for its Existence
Author(s) -
Haag Rainer,
Schröder Detlef,
Zywietz Tosja,
Jiao Haijun,
Schwarz Helmut,
von Ragué Schleyer Paul,
de Meijere Armin
Publication year - 1996
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199613171
Subject(s) - reionization , density functional theory , singlet state , computation , mass spectrometry , physics , computational chemistry , theoretical physics , chemistry , chemical physics , quantum mechanics , mathematics , algorithm , excited state , ionization , ion
Neutralization–reionization mass spectrometry (NRMS) proved the existence of the highly strained acepentalene 2 generated from the precursor 1 . The experimental data agree well with the results of density functional theory computations, which predict that the C s singlet 2 is about 3.9 kcal mol −1 more stable than the C 3v triplet 2 .