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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
(2014) J Phys Chem A 118: 4766-77
MeSH Terms: Bromine, Circular Dichroism, Dimethyl Sulfoxide, Models, Molecular, Molecular Dynamics Simulation, Molecular Structure, Naphthacenes, Naphthalenes, Spectrophotometry, Infrared, Water
Show Abstract · Added February 12, 2015
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.
0 Communities
1 Members
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10 MeSH Terms
Assignment and stereocontrol of hibarimicin atropoisomers.
Romaine IM, Hempel JE, Shanmugam G, Hori H, Igarashi Y, Polavarapu PL, Sulikowski GA
(2011) Org Lett 13: 4538-41
MeSH Terms: Glycosides, Molecular Conformation, Naphthacenes, Stereoisomerism
Show Abstract · Added September 16, 2013
A stereochemical feature of the hibarimicins is a central biaryl (HMP-Y6) or aryl-quinone (hibarimicinone) incorporated as a single atropodiastereomer. Herein, a chiral resolution and deracemization process to access optically enriched biaryls aR-3 and aS-3 is described. From these atropoenantiomers the BCD-EFG ring system of HMP-Y6 is constructed [(+)-aR-7]. Comparison of CD spectra of aR-7 to HMP-Y6 leads to the assignment of HMP-Y6 and hibarimicin B atropoisomers as aR and aS, respectively.
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1 Members
0 Resources
4 MeSH Terms