DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups

CORC > 兰州化学物理研究所 > 中国科学院兰州化学物理研究所 > 中科院西北特色植物资源化学重点实验室/甘肃省天然药物重点实验室

	DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups
	Ye HL(叶鹤琳)1,2,3; Liu YF(刘永峰)1,2,3 ; Zhang, Xing-hui 4; Di DL(邸多隆)1,2 ; Di DL(邸多隆)
刊名	Structural Chemistry
	2013
卷号	24 期号:5 页码:1443-1449
关键词	Macroporous adsorption resins Rutin Hydrogen-bonding adsorption Density functional theory
ISSN号	1040-0400
通讯作者	邸多隆
英文摘要	The adsorption mechanism of a series of macroporous adsorption resins (p-(CH₃NH)PhL (L = NH₂, OH, COOH)) with rutin have been investigated using density functional theory calculations at B3LYP/6-31G(d,p) level of theory. Solvent effects on these species were explored using calculations that included a polarizable continuum model for the aqueous solvent. In this article, the geometry structure, interaction energies and the infrared spectra for the stable reactants and the adsorption complexes were obtained and analyzed. The results show that the hydrogen-bonding have been formed in the adsorption complexes. The higher interaction energy is calculated for the carboxyl group, while the resin with amino group has the highest adsorption capacity for rutin. The adsorption complexes become more and more stable as increasing the number of adsorbents. Our theoretical study is in good explanation for the experimental results.
学科主题	分析化学与药物化学
收录类别	SCI
资助信息	the Hundred Talents Program of the Chinese Academy of Sciences (CAS);the National Natural Sciences Foundation of China (NSFC, No. 20974116)
语种	英语
WOS记录号	WOS:000324797000007
公开日期	2013-12-26
内容类型	期刊论文
源URL	[http://210.77.64.217/handle/362003/4901]
专题	兰州化学物理研究所_中科院西北特色植物资源化学重点实验室/甘肃省天然药物重点实验室
通讯作者	Di DL(邸多隆)
作者单位	1.Chinese Acad Sci, Lanzhou Inst Chem Phys, Key Lab Chem Northwestern Plant Resources, Lanzhou 730000, Peoples R China 2.Chinese Acad Sci, Lanzhou Inst Chem Phys, Key Lab Nat Med Gansu Prov, Lanzhou 730000, Peoples R China 3.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 4.Gansu Lianhe Univ, Coll Chem Engn, Lanzhou 730010, Peoples R China
推荐引用方式 GB/T 7714	Ye HL,Liu YF,Zhang, Xing-hui,et al. DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups[J]. Structural Chemistry,2013,24(5):1443-1449.
APA	Ye HL,Liu YF,Zhang, Xing-hui,Di DL,&邸多隆.(2013).DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups.Structural Chemistry,24(5),1443-1449.
MLA	Ye HL,et al."DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups".Structural Chemistry 24.5(2013):1443-1449.