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
Thermochemical investigation of β-cyclodextrin complexes with benzoic acid and sodium benzoate
✍ Scribed by E. Siimer; M. Kurvits; A. Köstner
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 442 KB
- Volume
- 116
- Category
- Article
- ISSN
- 0040-6031
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A series of semiempirical molecular orbital calculations using the AM1 method were performed on the inclusion complexes of ␣and -cyclodextrin with benzoic acid and phenol in the ''head-first'' and ''tail-first'' positions. The AM1 results show that ␣-cyclodextrin complexes with both guest compounds
The theory of the potentiometric method for studying complexes of ionizable substrates was developed, and graphical techniques are described for obtaining stability constant estimations from the data. The method described is for a system in which the conjugate acid and base forms of the substrate (S