TY - JOUR
T1 - Optimization of the number of considered conformers for the absolute configuration determination of catechin and epicatechin peracetates by VCD
AU - Burgueño-Tapia, Eleuterio
AU - Sánchez-Castellanos, Mariano
AU - Joseph-Nathan, Pedro
PY - 2017/5
Y1 - 2017/5
N2 - Epimeric catechin and epicatechin peracetates offer the possibility to explore the number of conformers needed for the absolute configuration determination without affecting the reliability of the assignment. Comparisons between experimental and DFT B3PW91/DGDZVP calculated curves showed that, in molecules where the conformational flexibility generates a large number of conformers, it is possible to significantly reduce the number of conformers needed to generate VCD results that provide secure absolute configuration assignment.
AB - Epimeric catechin and epicatechin peracetates offer the possibility to explore the number of conformers needed for the absolute configuration determination without affecting the reliability of the assignment. Comparisons between experimental and DFT B3PW91/DGDZVP calculated curves showed that, in molecules where the conformational flexibility generates a large number of conformers, it is possible to significantly reduce the number of conformers needed to generate VCD results that provide secure absolute configuration assignment.
KW - Absolute configuration
KW - Catechin peracetate
KW - Epicatechin peracetate
KW - Vibrational circular dichroism
UR - http://www.scopus.com/inward/record.url?scp=85019768697&partnerID=8YFLogxK
U2 - 10.1177/1934578x1701200510
DO - 10.1177/1934578x1701200510
M3 - Artículo
SN - 1934-578X
VL - 12
SP - 683
EP - 686
JO - Natural Product Communications
JF - Natural Product Communications
IS - 5
ER -