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A theoretical study on the inclusion complexation of cyclodextrins with radical cations and anions
Author(s) -
Mu TingWei,
Liu Lei,
Li XiaoSong,
Guo QingXiang
Publication year - 2001
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.406
Subject(s) - chemistry , radical ion , ion , viologen , computational chemistry , cyclodextrin , photochemistry , medicinal chemistry , organic chemistry
PM3 and B3LYP/3‐21G(d) calculations were performed on the inclusion complexation of cyclodextrins (CD) with radical ions. The calculations reproduced the experimental observations that the complexation of α‐CD with 1,4‐dicyanobenzene was weaker than with its radical anion, and that the complexation of β‐CD with phenothiazine was weaker than with its radical cation. On the other hand, calculations showed that the complexation of α‐CD with p ‐nitrophenolate was stronger than with its radical anion and the complexation of β‐CD with viologen was stronger than with its radical cation. The different magnitudes of the interactions between the charged species and CD or water were proposed to cause such behaviors. Copyright © 2001 John Wiley & Sons, Ltd.