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Quantitative In Silico Analysis of Retention of Nitrobenzofurazan-Amino Acids in Reversed-Phase Ion-Pair Liquid
Toshihiko Hanai1,2, Masae Sekine2, Hiroshi Homma2
1Health Research Foundation, Research Institute for Production Development 4F, Sakyo-ku, Kyoto, Japan thanai@kf7.so-net.ne.jp.
Abstract:
The retention mechanisms of nitrobenzofurazan (NBD)-amino acids in reversed-phase ion-pair liquid chromatography were quantitatively analyzed in silico The most contributed interaction for the retention is the Lewis acid-base interaction between an aromatic ring of NBD-amino acids and hydroxyl-group hydrogen of tetra-butyl-ammonium hydroxide coated on the hydrophobic phase. Solvent effects significantly improved the relation between the calculated molecular interaction (MI) energy values using a molecular mechanics program and log k values measured in chromatography. The correlation coefficient between the calculated MI energy values and the log k values was >0.95.
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