ISSN:
1573-1111
Keywords:
cyclodextrin
;
inclusion
;
phenothiazine
;
radical cation
;
theoretical study
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The PM3 molecular orbital method was employed in the conformational analysis of the inclusion complexation of β-cyclodextrin with phenothiazine and its radical cation from a complete and unrestricted geometry optimization. Ab initio calculations at the level of HF/3-21G(d) and B3LYP/3-21G(d) were utilized to determine the electronic structures of the host, guest and their complexes. The results indicated that the complexation of β-cyclodextrin with the phenothiazineradical cation was significantly more favorable than that with the neutral one, in good agreement with the experimental observation. The charge-transfer interaction was proposed as a physical reason for such behavior. It is suggested that caution should be given when extrapolating one oxidation state behavior to the supramolecular systems in their other oxidation states.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1008106831450
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