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Volumn 54, Issue 34, 1998, Pages 10089-10110

Ab initio and semiempirical corroboration of the observed stereoselectivity in the transannular Diels-Alder reaction leading to steroids

Author keywords

[No Author keywords available]

Indexed keywords

STEROID;

EID: 0032552115     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0040-4020(98)00600-0     Document Type: Article
Times cited : (8)

References (42)
  • 1
    • 0004208435 scopus 로고
    • Reinhold Pubishing Corp.: New York
    • (1) (a) Fieser, L. F.; Fieser, M. Steroids; Reinhold Pubishing Corp.: New York, 1959.
    • (1959) Steroids
    • Fieser, L.F.1    Fieser, M.2
  • 29
    • 0010518029 scopus 로고    scopus 로고
    • note
    • (18) Unpublished results.
  • 33
    • 0010440595 scopus 로고    scopus 로고
    • note
    • (22) Semiempirical computational procedure: All the calculations were done at the RHF level. The first input files for MOPAC 6.00 were created by means of SYBYL 6,01 (Tripos Associates, Inc.: 16995 Hanley Rd, Suite 303, St. Louis, MO 63144-2913) for IBM RS/6000 computers. The norm of the gradient of these draft structures were then fully optimized using TS subroutines. Finally, all the transition structures were characterized by only one negative force constant.
  • 36
    • 0010481192 scopus 로고    scopus 로고
    • note
    • (25) Ab initio computational procedure: All the calculations were done at the RHF 3-21G level. The first input files for GAMESS were the corresponding fully characterized AM1 transition structures. The saddle point searches were carried out in cartesian coordinates. The computed AM1 hessian matrices were fed into GAMESS. Finally, when the saddle points were located, the hessian matrices were not recomputed at the 3-21G level of theory due to system limitations. Thus zero point energies corrections could not be applied.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.