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Volumn 67, Issue 47, 2011, Pages 9129-9133

Conformation and stereodynamics of 1,2-diaryltetrahydropyrimidine and of its five- and seven-membered ring analogs

Author keywords

Axial chirality; Conformational analysis; DFT calculations; Dynamic NMR; Nitrogen heterocycles

Indexed keywords

1 (2 NITROPHENYL) 2 (2 METHYLPHENYL) 1,4,5,6 TETRAHYDROPYRIMIDINE; PYRIMIDINE DERIVATIVE; UNCLASSIFIED DRUG;

EID: 80054759058     PISSN: 00404020     EISSN: 14645416     Source Type: Journal    
DOI: 10.1016/j.tet.2011.09.091     Document Type: Article
Times cited : (4)

References (33)
  • 5
    • 80054758830 scopus 로고
    • UK Patent Appl. GB 2,277,090
    • Carter, P.A.; Pfrendle, W.F. UK Patent Appl. GB 2,277,090, 1994
    • (1994)
    • Carter, P.A.1    Pfrendle, W.F.2
  • 6
    • 4243973416 scopus 로고
    • Chem. Abstr. 122 1994 31544b
    • (1994) Chem. Abstr. , vol.122
  • 10
    • 80054774373 scopus 로고    scopus 로고
    • 2O solution at the same temperature
    • 2O solution at the same temperature.
  • 17
    • 80054721628 scopus 로고    scopus 로고
    • CCSD calculations including the solvent are behind our computing facilities
    • CCSD calculations including the solvent are behind our computing facilities.
  • 18
    • 80054769839 scopus 로고    scopus 로고
    • 6 (N being the number of the basis functions, i.e., of the orbitals), so this approach would require computational times close to a month when dealing with larger molecules like compounds 2 and 3. On the other hand, an optimization with DFT and the subsequent frequency calculation usually takes 8-16 h
    • 6 (N being the number of the basis functions, i.e., of the orbitals), so this approach would require computational times close to a month when dealing with larger molecules like compounds 2 and 3. On the other hand, an optimization with DFT and the subsequent frequency calculation usually takes 8-16 h.
  • 19
    • 80054740701 scopus 로고    scopus 로고
    • 2 in position 5, and to the passage of the ortho-methyl group across the nitrogen in position 3. The alternative transition states have much higher energies and therefore are not feasible
    • 2 in position 5, and to the passage of the ortho-methyl group across the nitrogen in position 3. The alternative transition states have much higher energies and therefore are not feasible.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.