Solid‐state Circular Dichroism and Hydrogen Bonding, Part 2: The Case of Hypothemycin Re‐investigated

Abstract

The impact of crystalline forces on the solid-state circular dichroism (CD) spectrum of hypothemycin (), a biologically active molecule extracted from natural sources, has been analyzed by means of time-dependent density functional theory CD calculations. Input structures were extracted from the X-ray geometry of and consisted in the isolated molecule, its cluster with five water molecules, and 20 different dimers (plus water molecules) representative of all the closest neighbors found in the crystal. The effects of solid-state intermolecular hydrogen bonds and through-space exciton couplings in determining the solid-state CD spectrum of hypothemycin were evaluated and compared.

Lignans from Schisandra sphenathera Rehd. et Wils. and semisynthetic schisantherin A analogues: Absolute configuration, and their estrogenic and anti-proliferative activity

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Absolute Configurations of Four Resorcylic Acid Lactones, Paecilomycins J − M, by CD/TDDFT Calculations

“…22 We started the calculations with this compound to test commonly used functionals and basis sets 20,21 and to find a calculation method generally applicable to this group of compounds. 22 We started the calculations with this compound to test commonly used functionals and basis sets 20,21 and to find a calculation method generally applicable to this group of compounds.…”

Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data

“…From the crystal structure obtained by x-ray, the ECD spectrum can be calculated and compared with experiment to assign the AC. However, as stated by Pescitelli [61], the influence of intermolecular interactions can hardly be predicted.…”