The importance of large-amplitude motions for the interpretation of mid-infrared vibrational absorption and circular dichroism spectra: 6,6'-dibromo-[1,1'-binaphthalene]-2,2'-diol in dimethyl sulfoxide.

Heshmat M, Baerends EJ, Polavarapu PL, Nicu VP
J Phys Chem A. 2014 118 (26): 4766-77

PMID: 24906021 · DOI:10.1021/jp4114738

Using the 6,6'-dibromo-[1,1'-binaphthalene]-2,2'-diol molecule and its vibrational absorption (VA) and vibrational circular dichroism (VCD) spectra measured in deuterated dimethyl sulfoxide as example, we present a first detailed study of the effects induced in VCD spectra by the large-amplitude motions of solvent molecules loosely bound to a solute molecule. We show that this type of perturbation can induce significant effects in the VA and VCD spectra. We also outline a computational procedure that can effectively model the effects induced in the spectra and at the same time provide detailed structural information regarding the relative orientations of moieties involved in a solute-solvent molecular complex.

MeSH Terms (10)

Bromine Circular Dichroism Dimethyl Sulfoxide Models, Molecular Molecular Dynamics Simulation Molecular Structure Naphthacenes Naphthalenes Spectrophotometry, Infrared Water

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