6533b859fe1ef96bd12b8392
RESEARCH PRODUCT
Vibrational Dynamics of Histamine Monocation in Solution: An Experimental (FT-IR, FT-Raman) and Theoretical (SCRF-DFT) Study
J. A. ColladoEstanislao SillaFrancisco J. RamírezIñaki Tuñónsubject
Molecular geometryChemistryAnalytical chemistryAb initioPolarInfrared spectroscopyPhysics::Chemical PhysicsPhysical and Theoretical ChemistryMolecular physicsScalingSpectral lineForce field (chemistry)Isotopomersdescription
spectra of histamine monocation in solution, based on the isotopic shifts and a previous vibrational study in solid state. Force field and normal coordinate calculations were computed to support these assignments. The ab initio force constants were transformed into a set of locally symmetrized internal coordinates and subsequently scaled to the experimental frequencies by using one specific and two generic scaling factors. The comparison in terms of vibrational frequencies and normal coordinate descriptions supported most of the proposed assignments. The theoretical infrared spectra for the two isotopomers on the basis of the ab initio intensities also showed a good correlation with the experimental spectra. These results evidence that solute solvent interactions must be explicitily taken into account in order to understand the vibrational behavior of polar species in solution; in addition, the use of multipolar expansions for the electrostatic potential together with a cavity adapted to the molecular shape improves significantly the performance of the solvation model.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-02-23 |