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Theoretical study of β and γ-cyclodextrins inclusion complexes with nineteen atropisomeric polychlorobiphenyls

✍ Scribed by Georgiana Mindrila, Cristina Mandravel, Iuliana Dobrica, Paula Bugheanu, Ioana R. Stanculescu

Book ID
118801172
Publisher
Springer Netherlands
Year
2011
Tongue
English
Weight
485 KB
Volume
74
Category
Article
ISSN
0923-0750

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AM1 semiempirical molecular orbital calculations have been performed Ž . on the inclusion complexes of ␤-cyclodextrin ␤-CD with methylated benzoic acids in two orientations, the ''head-first'' and ''tail-first'' positions. In the former, the CO H 2 group points toward the primary hydroxyls of the CD