Geometry of ?-cyclodextrin inclusion complex with m-nitrophenol deduced from quantum chemical analysis of carbon-13 chemical shifts

1987 ◽  
Vol 5 (1) ◽  
pp. 55-58 ◽  
Author(s):  
Y. Inoue ◽  
M. Kitagawa ◽  
H. Hoshi ◽  
M. Sakurai ◽  
R. Ch�j�
Keyword(s):  
Chemical Analysis ◽  
Inclusion Complex ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Quantum Chemical Analysis ◽  
Cyclodextrin Inclusion ◽  
Cyclodextrin Inclusion Complex

Understanding Substituent Effects on29Si Chemical Shifts and Bonding in Disilenes. A Quantum Chemical Analysis†

2003 ◽  
Vol 22 (12) ◽  
pp. 2442-2449 ◽  
Author(s):  
Dominik Auer ◽  
Carsten Strohmann ◽  
Alexei V. Arbuznikov ◽  
Martin Kaupp
Keyword(s):  
Chemical Analysis ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Quantum Chemical Analysis

scholarly journals Comprehensive Characterisation of the Ketoprofen-β-Cyclodextrin Inclusion Complex Using X-ray Techniques and NMR Spectroscopy

Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4089
Author(s):  
Katarzyna Betlejewska-Kielak ◽  
Elżbieta Bednarek ◽  
Armand Budzianowski ◽  
Katarzyna Michalska ◽  
Jan K. Maurin
Keyword(s):  
Nmr Spectroscopy ◽  
Inclusion Complex ◽  
Crystal And Molecular Structure ◽  
Binding Constants ◽  
Nmr Studies ◽  
X Ray ◽  
Cyclodextrin Inclusion ◽  
Powder Samples ◽  
Cyclodextrin Inclusion Complex ◽  
Co Precipitation

Racemic ketoprofen (KP) and β-cyclodextrin (β-CD) powder samples from co-precipitation (1), evaporation (2), and heating-under-reflux (3) were analysed using X-ray techniques and nuclear magnetic resonance (NMR) spectroscopy. On the basis of NMR studies carried out in an aqueous solution, it was found that in the samples obtained by methods 1 and 2, there were large excesses of β-CD in relation to KP, 10 and 75 times, respectively, while the sample obtained by method 3 contained equimolar amounts of β-CD and KP. NMR results indicated that KP/β-CD inclusion complexes were formed and the estimated binding constants were approximately 2400 M−1, showing that KP is quite strongly associated with β-CD. On the other hand, the X-ray single-crystal technique in the solid state revealed that the (S)-KP/β-CD inclusion complex with a stoichiometry of 2:2 was obtained as a result of heating-under-reflux, for which the crystal and molecular structure were examined. Among the methods used for the preparation of the KP/β-CD complex, only method 3 is suitable.

Sign in / Sign up

Export Citation Format

Share Document