The Long Elusive Acepentalene—Experimental and Theoretical Evidence for its Existence | Zendy

Haag Rainer | Zendy; Schröder Detlef | Zendy; Zywietz Tosja | Zendy; Jiao Haijun | Zendy; Schwarz Helmut | Zendy; von Ragué Schleyer Paul | Zendy; de Meijere Armin | Zendy

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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 .

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