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Titolo:
Charge-transfer interaction: A driving force for cyclodextrin inclusion complexation
Autore:
Liu, L; Song, KS; Li, XS; Guo, QX;
Indirizzi:
Columbia Univ, Dept Chem, New York, NY 10027 USA Columbia Univ New York NY USA 10027 iv, Dept Chem, New York, NY 10027 USA Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China Univ Sci & Technol China Hefei Peoples R China 230026 6, Peoples R China
Titolo Testata:
JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
fascicolo: 1-2, volume: 40, anno: 2001,
pagine: 35 - 39
SICI:
1388-3127(200106)40:1-2<35:CIADFF>2.0.ZU;2-R
Fonte:
ISI
Lingua:
ENG
Soggetto:
METHYLATED BENZOIC-ACIDS; ALPHA-CYCLODEXTRIN; BETA-CYCLODEXTRIN; MOLECULAR RECOGNITION; BENZENE-DERIVATIVES; AQUEOUS-SOLUTION; BIOMIMETIC CHEMISTRY; GAMMA-CYCLODEXTRIN; BINDING; THERMODYNAMICS;
Keywords:
charge transfer; cyclodextrin; driving force; inclusion complexation; PM3;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
47
Recensione:
Indirizzi per estratti:
Indirizzo: Liu, L Columbia Univ, Dept Chem, New York, NY 10027 USA Columbia Univ NewYork NY USA 10027 t Chem, New York, NY 10027 USA
Citazione:
L. Liu et al., "Charge-transfer interaction: A driving force for cyclodextrin inclusion complexation", J INCL P MA, 40(1-2), 2001, pp. 35-39

Abstract

PM3 calculations were performed on the complexation of alpha -cyclodextrin(alpha -CD) with nitrobenzene, benzoic acid, benzoate anion, 4-nitrophenol, and 4-nitrophenolate anion. The results, in agreement with the experimental observations, indicated that the complex alpha -CD-benzoic acid was morestable than alpha -CD-nitrobenzene, and alpha -CD-4-nitrophenolate was more stable than alpha -CD-4-nitrophenol. Frontier orbital analysis suggested that charge-transfer interaction led to such behaviors, and hence constituted a nontrivial driving force in the molecular recognition of alpha -CD.

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Documento generato il 07/07/20 alle ore 06:23:24