化学
自然键轨道
分子内力
计算化学
戒指(化学)
离域电子
电负性
氢键
密度泛函理论
芳香性
分子轨道
立体化学
结晶学
有机化学
分子
作者
D Jeevitha,K. Sadasivam,R. Praveena,R. Jayaprakasam
标识
DOI:10.1016/j.molstruc.2016.05.003
摘要
Density functional theory (DFT) is used to compute relevant electronic properties with the purpose of generating precise information which facilitates the best activity given by the positions of glycosyl group attached at all 3 different rings of quercetin such as Q3G (C- ring), Q7G (A-ring) and Q3′G (B-ring). Computed values of the OH BDE, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), Density of states (DOS,PDOS,OPDOS) and electronic properties such as electron affinity (EA), ionization potential (IP), softness (S), hardness (η), electronegativity (χ) and electrophilic index (ω) indicate that the title compounds possess good radical scavenging activity. Charge delocalization and intramolecular hydrogen bonds are characterized using natural bond orbital (NBO) analysis. NBO accurately differentiate the weak and strong intramolecular hydrogen bond of quercetin-O-glycoside compounds. Results available from the computational investigation have proved that A-ring glycoside of quercetin is capable of donating electrons and acts as a good anti-oxidant than B-ring glycoside and C-ring glycoside of quercetin.
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