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Volumn 44, Issue 39, 2005, Pages 6306-6311

1,2,3-Tridehydrobenzene

Author keywords

Ab initio calculations; Dehydrobenzenes; IR spectroscopy; Matrix isolation; Radicals

Indexed keywords

CRYOGENICS; FREE RADICALS; GROUND STATE; INFRARED SPECTROSCOPY;

EID: 26844435754     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200501912     Document Type: Article
Times cited : (28)

References (35)
  • 24
    • 26844551509 scopus 로고    scopus 로고
    • note
    • -1 are only formed upon irradiation at λ = 308 or 248 nm in neon matrices, but are not observed in experiments with irradiation at λ = 193 nm. The bands for 2a, 5, and 6 can clearly be distinguished from each other and from these by-products by their different increase/decrease rates upon irradiation at different wavelengths in different matrices or upon annealing.
  • 27
    • 36449001370 scopus 로고
    • CCSD(T) calculations employed the partially spin-restricted open-shell coupled cluster (RHF-RCCSD(T)) program as described in: c) P. J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 1993, 99, 5219;
    • (1993) J. Chem. Phys. , vol.99 , pp. 5219
    • Knowles, P.J.1    Hampel, C.2    Werner, H.-J.3
  • 29
    • 0001031742 scopus 로고    scopus 로고
    • In multireference Rayleigh Schrödinger perturbation theory calculations to second (RS2) or third order (RS3) the doubly external configurations were internally contracted wereas singles were left uncontracted; e) H.-J. Werner, Mol. Phys. 1996, 89, 645;
    • (1996) Mol. Phys. , vol.89 , pp. 645
    • Werner, H.-J.1
  • 30
    • 3843146349 scopus 로고
    • the (9,9) active space for CASSCF calculations of 2a covers the six valence π orbitals of the arene and the three σ orbitals depicted in Figure 2b. The core orbitals were kept frozen in post-(CAS)SCF calculations; Dunning's correlation-consistent basis sets were used for all computations on 2: f) D. E. Woon, T. H. Dunning, J. Chem. Phys. 1993, 98, 1358;
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358
    • Woon, D.E.1    Dunning, T.H.2
  • 33
    • 26844579114 scopus 로고    scopus 로고
    • note
    • 2 wave-functions, respectively.
  • 34
    • 26844563152 scopus 로고    scopus 로고
    • note
    • 2-2a) are similar, so that the formation of a mixture of both isomers is unlikely. IR spectra of numerous other potential by-products (carbonyl compounds, ring-contraction products, etc.) have been calculated and can be excluded as the carrier of the three traces assigned to 2a.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.