A configurationally stable pyrrolohelicene: Experimental and theoretical structure-chiroptic relationships

Tetrahedron Asymmetry

Volumn 7, Issue 1, 1996, Pages 109-116

  Pischel, Ivo ^a   Grimme, Stefan ^a   Kotila, Sirpa ^b   Nieger, Martin ^a   Vögtle, Fritz ^a  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHIRALITY; CIRCULAR DICHROISM; DRUG SYNTHESIS; PRIORITY JOURNAL; REACTION ANALYSIS; STEREOCHEMISTRY; X RAY ANALYSIS;

EID: 0030064126     PISSN: 09574166     EISSN: None     Source Type: Journal    
DOI: 10.1016/0957-4166(95)00427-0     Document Type: Article

References (40)

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30. p(H) = 0.8) in this case.
31. p(H) = 0.8) in this case.
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36. The singlet-singlet excitation energies and rotatory strengths of the twenty lowest lying states have been obtained from a full valence space single excitation configuration interaction treatment (SCI). The molecule orbitals and one- and two-electron integrals for the Cl calculation have been obtained from a semiempirical PM3 calculation (J. J. P. Stewart, J. Comp. Chem., 1989, 10, 209) in the framework of 7NDDO-HF-SCF theory. The atomic parameters have been reoptimized for the description of excited states of organic molecules (R. Kluck, S. Grimme, unpublished). Further examples of the performance of the NDDO CI approach for the determination of CD spectra are given in ref. [14]. All semiempirical calculations have been carried out with the MOPAC 6.0 program (J. J. P. Stewart, QCPE Bull., 1985, 5, 133).
37. The singlet-singlet excitation energies and rotatory strengths of the twenty lowest lying states have been obtained from a full valence space single excitation configuration interaction treatment (SCI). The molecule orbitals and one- and two-electron integrals for the Cl calculation have been obtained from a semiempirical PM3 calculation (J. J. P. Stewart, J. Comp. Chem., 1989, 10, 209) in the framework of 7NDDO-HF-SCF theory. The atomic parameters have been reoptimized for the description of excited states of organic molecules (R. Kluck, S. Grimme, unpublished). Further examples of the performance of the NDDO CI approach for the determination of CD spectra are given in ref. [14]. All semiempirical calculations have been carried out with the MOPAC 6.0 program (J. J. P. Stewart, QCPE Bull., 1985, 5, 133).
38. The singlet-singlet excitation energies and rotatory strengths of the twenty lowest lying states have been obtained from a full valence space single excitation configuration interaction treatment (SCI). The molecule orbitals and one- and two-electron integrals for the Cl calculation have been obtained from a semiempirical PM3 calculation (J. J. P. Stewart, J. Comp. Chem., 1989, 10, 209) in the framework of 7NDDO-HF-SCF theory. The atomic parameters have been reoptimized for the description of excited states of organic molecules (R. Kluck, S. Grimme, unpublished). Further examples of the performance of the NDDO CI approach for the determination of CD spectra are given in ref. [14]. All semiempirical calculations have been carried out with the MOPAC 6.0 program (J. J. P. Stewart, QCPE Bull., 1985, 5, 133).
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