Publicação: Optical and structural properties of cyanine dyes via electronic structure calculations
Carregando...
Data
Orientador
Coorientador
Pós-graduação
Curso de graduação
Título da Revista
ISSN da Revista
Título de Volume
Editor
Tipo
Artigo
Direito de acesso
Resumo
Cyanine dyes are interesting compounds for diverse technological applications mainly because of their unique optoelectronic properties. Despite their interesting features, in general, structural and optical properties of these materials are not well described by electronic structure calculations. In this report distinct approaches and methods were used to evaluate structural and optical properties of a series of cyanine dyes to identify suitable methodologies. The results suggest that polymethine dyes can be properly modeled as cationic structures and non-conventional AM1/CIS and PM3/CIS approaches can describe the major optical features of these compounds, due a better description of the electron density on the carbon chains. Our data indicate very suitable and inexpensive approaches to investigate new cyanine dyes.
Descrição
Palavras-chave
Absorption spectra, Density functional theory, Dyes, Semi-empirical methods
Idioma
Inglês
Como citar
Computational and Theoretical Chemistry, v. 1199.
