Structure determination of fexofenadine-α-cyclodextrin complex by quantitative 2D ROESY analysis and molecular mechanics studies

2012 ◽  
Vol 50 (4) ◽  
pp. 299-304 ◽  
Author(s):  
Syed Mashhood Ali ◽  
Shania Khan ◽  
Gregory Crowyn
Keyword(s):  
Molecular Mechanics ◽  
Structure Determination ◽  
Cyclodextrin Complex ◽  
2D Roesy

scholarly journals Combination of solid-state NMR, molecular mechanics and DFT calculations for the molecular structure determination of methyl glycoside benzoates

2020 ◽  
Vol 32 (1) ◽  
pp. 297-307
Author(s):  
Łukasz Szeleszczuk ◽  
Tomasz Gubica ◽  
Sebastian Szmeja ◽  
Arkadiusz Ciesielski ◽  
Michał K. Cyrański ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Solid State ◽  
Dft Calculations ◽  
Molecular Mechanics ◽  
Structure Determination ◽  
Solid State Nmr ◽  
Conformational Search ◽  
Methyl Glycoside ◽  
X Ray Diffraction

AbstractA reliable method for molecular structure determination, excluding single-crystal X-ray diffraction (SCXRD), has been applied to six methyl glycoside tetrabenzoates. The proposed method is based on a global conformational search using molecular mechanics and subsequent DFT calculations guided by a solid-state NMR experiment. The accuracy of the applied method has been verified on three methyl glycoside benzoates for which the SCXRD analysis has been completed. It appeared that the calculated conformations of unprivileged energy could be found in the solid state. Bulky substituents (benzoates) exerted less energetically favored interactions in crystals in contrast to isolated molecules. Therefore, solid-state NMR was revealed to be an indispensable approach for choosing credible conformations from the calculated conformations.

Sign in / Sign up

Export Citation Format

Share Document