[Studies on quantitative chromatographic retention-structure relationships].
Using quantum and molecular mechanics methods, 48 structural descriptors of alkylbenzene compounds such as atomic partial charge, dipole moment, molecular area, molecular volume etc. were calculated. GFA regression methods were applied to build a quantitative chromatographic retention-structure relationships equation. The equation have good fitness and strong predictivity. Principle structural factors that effect chromatographic retention of alkylbenzenes were discussed.
Dai
Z Y
ZY
Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China.
Chen
W H
WH
Zhou
H
H
Yang
H Y
HY
D000478:Alkylation; D001555:Benzene Derivatives / Q000032:analysis / Q000737:chemistry*; D002845:Chromatography; D005544:Forecasting; D008956:Models, Chemical; D015394:Molecular Structure; D013329:Structure-Activity Relationship
D001555:Benzene Derivatives