Theoretical study of the solvation effects on UV and IR spectra of the N-methylacetamide

Abstract

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...