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Volumn 13, Issue 20, 2007, Pages 5812-5821

Absolute configuration of conformationally flexible cis-dihydrodiol metabolites by the method of confrontation of experimental and calculated electronic CD spectra and optical rotations

Author keywords

Absolute configuration; Circular dichroism; Conformation analysis; Density functional calculations; Optical rotation

Indexed keywords

CONFORMATIONS; DENSITY FUNCTIONAL THEORY; DICHROISM; OPTICAL ROTATION;

EID: 34547232072     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200601851     Document Type: Article
Times cited : (30)

References (75)
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    • The term absolute conformation was introduced by Snatzke by analogy to absolute configuration. Knowledge of both the structural features of chiral molecule allows to determine its absolute stereochemistry: G. Snatzke, Angew. Chem. 1979, 91, 380-394;
    • The term "absolute conformation" was introduced by Snatzke by analogy to "absolute configuration". Knowledge of both the structural features of chiral molecule allows to determine its absolute stereochemistry: G. Snatzke, Angew. Chem. 1979, 91, 380-394;
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    • [32] showed that in the solid state hydrogen bonds are employed intermolecularly to build the crystal.
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    • For all compounds, percentage populations were calculated on the basis ΔE and ΔG values (see Supporting Information). Due to their similarity, further discussion is based on the ΔE values only.
    • For all compounds, percentage populations were calculated on the basis ΔE and ΔG values (see Supporting Information). Due to their similarity, further discussion is based on the ΔE values only.
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    • The computed UV and CD spectra using B1LYP/6-311++g(2d,2p), B3LYP/6-311++g(2d,2p) or B3LYP/aug-cc-pVTZ levels of theory were not significantly different from those shown in Figure 1. The calculations are presented in the dipole-length, although the dipole-velocity method provides essentially the same results (see Supporting Information and the discussion in ref. [31]).
    • The computed UV and CD spectra using B1LYP/6-311++g(2d,2p), B3LYP/6-311++g(2d,2p) or B3LYP/aug-cc-pVTZ levels of theory were not significantly different from those shown in Figure 1. The calculations are presented in the dipole-length, although the dipole-velocity method provides essentially the same results (see Supporting Information and the discussion in ref. [31]).
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    • b) recent example: B. Elsässer, K. Krohn, U. Flörke, N. Root, H.-J. Aust, S. Draeger, B. Schulz, S. Antus, T. Kurtán, Eur. J. Org. Chem. 2005, 4563-4570.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.