Absolute configuration through the DFT simulation of the optical rotation. Importance of the correct selection of the input geometry: A caveat

Journal of Organic Chemistry

Volumn 75, Issue 13, 2010, Pages 4600-4603

  Mazzeo, Giuseppe ^a   Giorgio, Egidio ^a   Zanasi, Riccardo ^b   Berova, Nina ^c   Rosini, Carlo ^a  

^a UNIVERSITY OF BASILICATA   (Italy)

^b UNIVERSITY OF SALERNO   (Italy)

^c Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ABSOLUTE CONFIGURATION; FLEXIBLE MOLECULES; GEOMETRY OPTIMIZATION;

OPTICAL ROTATION;

GEOMETRY;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; GEOMETRY; MOLECULE; OPTICAL ROTATION; SIMULATION;

EID: 77954103108     PISSN: 00223263     EISSN: 15206904     Source Type: Journal    
DOI: 10.1021/jo100401w     Document Type: Article

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