Tetrahedron
Tetrahedron
5 years ago

A comprehensive test of computational approaches for evaluation of cyclodextrin complexes. Self-inclusion in monosubstituted β-cyclodextrins – a case study

A comprehensive test of computational approaches for evaluation of cyclodextrin complexes. Self-inclusion in monosubstituted β-cyclodextrins – a case study
An in-depth theoretical analysis of two monosubstituted cyclodextrins (CDs) has been performed in order to find the appropriate level of theory capable of the correct qualitative description of their experimentally evidenced self-inclusion phenomenon. The correct increased stability of conformations with substituents included into the cavity (‘IN’ conformations) compared with those in which substituents point outside the cavity (‘OUT’ conformations) is qualitatively predicted by molecular mechanics, the dispersion-corrected self-consistent-charge density-functional tight-binding (SCC-DFTB-D), dispersion-corrected density-functional theory (DFT-D), single-point second-order Møller–Plesset (MP2), and domain based local pair natural orbital coupled cluster (DLPNO-CCSD(T)) computations. The latter four approaches provide also quantitative insights into the relative stability of the ‘IN’ and ‘OUT’ conformations. The method of choice for the fast evaluation of the stability order of the CD conformations is the SCC-DFTB-D that yields relative energies with nearly DFT-D and MP2 accuracy.

Publisher URL: www.sciencedirect.com/science

DOI: S0040402017307652

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