The solid state VCD of a novel N-acylhydrazone trifluoroacetate
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2022）
Abstract
•Crystal structure of a novel N-acylhydrazone was determined.•Solid-state IR and VCD spectra of two enantiomers were registered.•Reproduction of VCD by QM calculations required a tetramer taken from the crystal.•Spectra obtained by ten DFT functionals were assessed by SimIR, SimVCD and SimVDF.•B3PW91 worked best, but a few other functionals are not far behind in the ranking.
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Key words
Crystal structure,Hydrazone-aromatic interaction,N-acylhydrazone,Solid-state vibrational circular dichroism
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