In order to further explore the properties of cycloartenyl ferulate,the molecular structure,reactive sites (electrostatic surface potential,the atomic charge,frontier molecular orbital,conceptual density functional activity index),weak intramolecular force,aromaticity and infrared spectrum of cycloartenyl ferulate,were analyzed based on the density functional theory.The results showed that there was a maximum electrostatic potential point (53.580 kcal/mol) near the hydroxyl hydrogen atom (H99),and H99 had a higher positive charge (0.352 a.u.) which indicating that it had strong nucleophilic activity and was prone to nucleophilic reaction.Moreover,there was a minimum electrostatic potential point (-36.400 kcal/mol) near the hydroxy oxygen atom (O4),and O4 has a high negative charge (-0.378 a.u.) and a high f - value (0.078) which indicating that it had a strong electrophilic activity and was prone to electrophilic reaction.Furthermore,the analysis of weak intramolecular force showed that van der Waals force and steric hindrance together maintained the stability of cycloartenyl ferulate.The cycloartenyl ferulate had aromaticity.The theoretical simulated infrared spectrum of cycloartenyl ferulate was similar to the experimental infrared spectrum,suggesting that the density functional theory could be used to research the structure and properties of cycloartenyl ferulate.This article provides a theoretical basis for revealing the relationship between the structure and properties of cycloartenyl ferulate,and also provides a reference basis for the further development of the physiological activity of cycloartenyl ferulate and broadening its application in food.
LI Yifei
,
QIN Xiaoli
,
KAN Jianquan
,
LIU Xiong
,
ZHONG Jinfeng
. Molecular structural properties of cycloartenyl ferulate: A density functional theory study[J]. Food and Fermentation Industries, 2021
, 47(2)
: 51
-56
.
DOI: 10.13995/j.cnki.11-1802/ts.024872
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