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Volumn , Issue 1, 2001, Pages 15-34

Conformational space and dynamic stereochemistry of overcrowded homomerous bistricyclic aromatic enes - A theoretical study

Author keywords

Conformational analysis; Enantiomerizations; Isomerizations; Semiempirical calculations; Strained molecules

Indexed keywords

BI 5H DIBENZO[A,D]CYCLOHEPTEN 5 YLIDENE; BIFLUORENYLIDENE; BISTRICYCLIC AROMATIC COMPOUND; DITHIOXANTHYLENE; DIXANTHYLENE; TRICYCLIC AROMATIC COMPOUND; UNCLASSIFIED DRUG;

EID: 0035132798     PISSN: 1434193X     EISSN: None     Source Type: Journal    
DOI: 10.1002/1099-0690(200101)2001:1<15::aid-ejoc15>3.0.co;2-0     Document Type: Review
Times cited : (95)

References (128)
  • 41
    • 85050434983 scopus 로고
    • Eds.: S. Patai, Z. Rappoport, Wiley, Chichester
    • K. A. Muszkat, in The Chemistry of Quinonoid Compounds, vol. II, (Eds.: S. Patai, Z. Rappoport), Wiley, Chichester, 1988, p. 203-224.
    • (1988) The Chemistry of Quinonoid Compounds , vol.2 , pp. 203-224
    • Muszkat, K.A.1
  • 118
    • 0004235078 scopus 로고
    • MOPAC 6.00
    • J. J. P. Stewart, MOPAC 6.00, QCPE 455, 1990.
    • (1990) QCPE , pp. 455
    • Stewart, J.J.P.1
  • 119
    • 0004180672 scopus 로고
    • Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado Springs
    • J. J. P. Stewart, MOPAC Manual, 6th ed., Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado Springs, 1990.
    • (1990) MOPAC Manual, 6th Ed.
    • Stewart, J.J.P.1
  • 120
    • 85086351860 scopus 로고    scopus 로고
    • note
    • [118]) PM3 PRECISE SYMMETRY EF GNORM=0.1 and a z-matrix, including dummy atoms, which reflects the symmetry. The orthogonally twisted conformations were calculated as biradicals, adding the keyword BIRADICAL.
  • 121
    • 0006164074 scopus 로고    scopus 로고
    • note
    • Keywords PM3 PRECISE SYMMETRY FORCE and the optimized z-matrix of the archive file. For the orthogonally twisted conformations, the keyword BIRADICAL was added and PRECISE was omitted.
  • 122
    • 0006253393 scopus 로고    scopus 로고
    • note
    • Keywords PM3 PRECISE SYMMETRY EF GNORM=0.1 for minima, and PM3 PRECISE SYMMETRY TS HESS=1 GNORM=0.1 for transition states. In cases where the transition state optimizations did not converge, the keywords RECALC=1 and DMAX=0.02 were added in a second and third try.
  • 123
    • 0006171351 scopus 로고    scopus 로고
    • note
    • For the IRC calculations, the dummy atoms and symmetry constraints were removed from the z-matrix in a MOPAC6 calculation with the keywords PM3 1SCF XYZ (symmetry constraints cannot be used in MOPAC6 intrinsic reaction coordinate calculations). Second derivatives were recalculated for this new z-matrix, using the keywords PM3 PRECISE FORCE ISOTOPE. Starting from these results, two IRC calculations for each transition state were run to follow the normal mode with imaginary frequency in both directions. The keywords were: PM3 PRECISE IRC=1 GNORM=.01 LARGE LET X-PRIORITY=5 NOINTER RESTART ISOTOPE. In cases where the calculation ran out of time, it was restarted using the Keywords PM3 PRECISE IRC GNORM=.01 LARGE LET X-PRIORITY=5 NOINTER RESTART ISOTOPE.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.