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	Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline
	Liu, Tao; Huang, Ming-Bao; Yu, Zhang-yu; Yan, Da-yu
刊名	Journal of molecular structure-theochem
	2006-11-20
卷号	776期号:1-3页码:97-104
关键词	Density functional theory B3lyp Adrenaline 12-crown-4 Supramolecular complex
ISSN号	0166-1280
DOI	10.1016/j.theochem.2006.08.039
通讯作者	Huang, ming-bao(mbhuang1@gucas.ac.cn)
英文摘要	Conformations of adrenaline (ad) and protonated adrenaline (pad(+)) were studied by performing b3lyp/6-31g(d) full geometry optimization calculations. the b3lyp/6-31g(d) optimized geometries for the most stable conformations of ad, pad+, and 12-crown-4 (12c4) are reported. supramolecular complexes (containing one or two hydrogen bonds) of a 12-crown-4 molecule with one adrenaline molecule or one protonated adrenaline were carefully studied by performing b3lyp/6-31g(d) full geometry optimization calculations. the calculations indicate that the pi-complex (containing one hydrogen bond at one of the hydroxy-hydrogen atoms of catechol in ad) is the most stable ad-12c4 complex and that the n2a(+)-complex (containing two hydrogen bonds at the hydrogen atoms at the alcohol-oxygen atom and at the nitrogen atom in pad+) is the most stable pad(+)-12c4 complex. the accurate calculation results for the model systems will be useful for experimental researchers working in this field. (c) 2006 elsevier b.v. all rights reserved.
WOS关键词	RECOGNITION ; 18-CROWN-6 ; DENSITY ; POLYETHERS ; POTENTIALS ; RECEPTORS ; CONTINUUM ; EXCHANGE ; BINDING ; MODEL
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000242433800012
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2379861
专题	中国科学院大学
通讯作者	Huang, Ming-Bao
作者单位	1.Chinese Acad Sci, Grad Sch, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 2.Qufu Normal Univ, Dept Chem, Shandong 273165, Peoples R China
推荐引用方式 GB/T 7714	Liu, Tao,Huang, Ming-Bao,Yu, Zhang-yu,et al. Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline[J]. Journal of molecular structure-theochem,2006,776(1-3):97-104.
APA	Liu, Tao,Huang, Ming-Bao,Yu, Zhang-yu,&Yan, Da-yu.(2006).Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline.Journal of molecular structure-theochem,776(1-3),97-104.
MLA	Liu, Tao,et al."Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline".Journal of molecular structure-theochem 776.1-3(2006):97-104.

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