MP2 and DFT studies of β-d-neocarrabiose and β-d-neocarrabiose monohydrate

Add time:08/17/2019    Source:sciencedirect.com

MP2 and density functional theory calculations have been carried out on β-d-neocarrabiose and its monohydrate in order to determine the conformational preferences of these molecules in the gas phase and in solvent. Relaxed iso-energetic maps were first obtained using B3LYP/6-31G(d). Then, the lower energy conformers were further fully optimized using B3LYP, B3PW91 and MP2 methods. Overall, it was demonstrated that a lower energy conformer corresponding to the couple of dihedral angles (Φ, Ψ) = (69°, −117°) is detected either in the gas phase or in solvent provided that full optimizations are performed on the conformers corresponding to the minima detected from the iso-energetic maps.

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