Carregant...
Tipus de document
Treball de fi de grauData de publicació
Llicència de publicació
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/55770
Theoretical study of the solvation effects on UV and IR spectra of the N-methylacetamide
Títol de la revista
Autors
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
This discussion examines the effects of solvation in ultraviolet and infrared spectra of Nmethylacetamide
at theoretical level. In the first part, the basis of DFT method is explained. In
addition, a review of some basic concepts of spectroscopy and a short description of continuum
solvation models and Grimme dispersion correction is made. In the second part, the effects of
solvation are considered at three different levels: through a continuum description of solvation,
using a solute-solvent cluster and using the same cluster embedded in an external continuum.
To improve the overview on the effects of solvation on the IR and UV spectra, two types of
continuum models are used: IEF-PCM (2003 and 2009 versions) and SMD. All calculations
were carried out using two different basis sets: 6-31+G(d,p) and 6-311++G(d,p). In the latter, the dispersion correction proposed by Grimme was added...
Descripció
Treballs Finals de Grau de Química, Facultat de Química, Universitat de Barcelona, Any: 2014, Tutor: Juan Carlos Paniagua Valle
Matèries (anglès)
Citació
Col·leccions
Citació
MARTÍN RODRÍGUEZ, Alejandro. Theoretical study of the solvation effects on UV and IR spectra of the N-methylacetamide. [consulta: 25 de febrer de 2026]. [Disponible a: https://hdl.handle.net/2445/55770]