Optical and structural properties of cyanine dyes via electronic structure calculations

L.A. Galindo,O.P. Gomes,C.F.O. Graeff,A. Batagin-Neto

Computational and Theoretical Chemistry（2021）

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摘要

•Trimethine dyes compounds are properly simulated as cationic structures.•Non-conventional HF methods reproduce the opto-electronic properties of cyanine dyes.•AM1(PM3)/CIS allows a better description of the electron density on the carbon chains.•An alternative and inexpensive approach to investigate new cyanine dyes was defined.

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关键词

Semi-empirical methods,Density functional theory,Dyes,Absorption spectra

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