A computational study of regioselectivity in a cyclodextrin-mediated Diels - Alder reaction: Revelation of site selectivity and the importance of shallow binding and multiple binding modes

Chemistry - A European Journal

Volumn 9, Issue 4, 2003, Pages 951-962

  Li, Wan Sheung ^a   Chung, Wen Sheng ^b   Chao, Ito ^a  

^a INSTITUTE OF CHEMISTRY   (Taiwan)

^b NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

Cycloadditions; Cyclodextrin; Molecular dynamics calculations; Transition structure

Indexed keywords

COMPUTER SIMULATION; ELECTROSTATICS; ISOMERS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; VAN DER WAALS FORCES;

REGIOSELECTIVITY;

AROMATIC COMPOUNDS;

2 HYDROXYPROPYL BETA CYCLODEXTRIN; BENZOQUINONE DERIVATIVE; CYCLODEXTRIN; HEPTAKIS[6 O (2 HYDROXY)PROPYL] BETA CYCLODEXTRIN; HYDROXYL GROUP; METHYL 4 BENZOQUINONE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BINDING; CHEMICAL STRUCTURE; COMPLEX FORMATION; DIELS ALDER REACTION; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR STABILITY; MONTE CARLO METHOD; SOLVATION;

CHEMISTRY, PHYSICAL; CYCLIZATION; CYCLODEXTRINS; INDICATORS AND REAGENTS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MONTE CARLO METHOD;

EID: 0345269901     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200390117     Document Type: Article

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