title: 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.
abstract: 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.
authors.affiliation: Department of Chemistry, VU University Amsterdam , De Boelelaan 1083, 1081 HV Amstrdam, The Netherlands.
authors.forename: Mojgan
authors.initials: M
authors.lastname: Heshmat
authors.forename: Evert Jan
authors.initials: EJ
authors.lastname: Baerends
authors.forename: Prasad L
authors.initials: PL
authors.lastname: Polavarapu
authors.forename: Valentin Paul
authors.initials: VP
authors.lastname: Nicu
mesh_terms: D001966:Bromine / Q000737:chemistry*; D002942:Circular Dichroism / Q000379:methods*; D004121:Dimethyl Sulfoxide / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D009279:Naphthacenes / Q000737:chemistry*; D009281:Naphthalenes / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D014867:Water / Q000737:chemistry*
chemical_list: C000597651:6,6'-dibromo-(1,1'-binaphthalene)-2,2'-diol; D009279:Naphthacenes; D009281:Naphthalenes; D014867:Water; C031721:naphthalene; D001966:Bromine; D004121:Dimethyl Sulfoxide