Vibrational Mode Assignment of Diisopropyl Benzimidazolium <i>N</i>-Heterocyclic Carbenes on Gold
Shayanta Chowdhury, Gaohe Hu, Isabel M. Jensen, Alyssa V. B. Santos, David M. Jenkins, Lasse Jensen, Jon P. Camden
Abstract
Raman, surface-enhanced Raman, and infrared vibrational spectra of diisopropyl benzimidazolium N -heterocyclic carbenes were experimentally measured and calculated using first-principles theory. Experimental data were in excellent agreement with the theory and allowed for assignment of previously unreported vibrational modes in the molecule. Key vibrational motions of the Au–C bond, benzene ring, and isopropyl wingtips were isolated using 13 C-labeled isotopes, and weighted SERS calculations reveal the specific characteristics of these motions in the SERS signatures.
Topics & Concepts
Raman spectroscopyChemistryBenzeneMoleculeRing (chemistry)InfraredInfrared spectroscopyMolecular vibrationComputational chemistryIsopropylPhysical chemistryOrganic chemistryPhysicsOpticsN-Heterocyclic Carbenes in Organic and Inorganic ChemistryCatalytic Cross-Coupling ReactionsMolecular Junctions and Nanostructures