Descriptive structure-separation relationship studies have been profitably carried out to infer the molecular properties of alpha-amino acids mostly affecting the enantioseparation event with three coated cysteine-based CLEC phases. The relying upon the ‘partition tree’ statistical approach along with QM calculations has allowed to build-up a computational model enabling to explain the enantiomer elution order of alpha-amino acids with a mobile phase consisting of a serine derivative. With the same CLEC system, the different chromatographic behaviour resulting from the use of diverse Cu(II) salts has been rationalized with a PCA procedure followed by an ab initio study.
Cromatografia chirale a scambio di ligandi. Una vecchia tecnica per nuovi studi computazionali
NATALINI, Benedetto;SARDELLA, Roccaldo;IANNI, FEDERICA
2012
Abstract
Descriptive structure-separation relationship studies have been profitably carried out to infer the molecular properties of alpha-amino acids mostly affecting the enantioseparation event with three coated cysteine-based CLEC phases. The relying upon the ‘partition tree’ statistical approach along with QM calculations has allowed to build-up a computational model enabling to explain the enantiomer elution order of alpha-amino acids with a mobile phase consisting of a serine derivative. With the same CLEC system, the different chromatographic behaviour resulting from the use of diverse Cu(II) salts has been rationalized with a PCA procedure followed by an ab initio study.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
