Optical and structural properties of cyanine dyes via electronic structure calculations

Autor(es)

Galindo, L. A. ^[1] ; Gomes, O. P. ^[1] ; Graeff, C. F. O. ^[2] ; Batagin-Neto, A. ^[3]

Afiliação do(s) autor(es)

^[1] Sao Paulo State Univ UNESP, Sch Sci, POSMAT, BR-17033360 Bauru, SP - Brazil

^[2] Sao Paulo State Univ Unesp, Sch Sci, Dept Phys, BR-17033360 Bauru, SP - Brazil

^[3] Sao Paulo State Univ UNESP, Campus Itapeva, BR-18409010 Itapeva, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: COMPUTATIONAL AND THEORETICAL CHEMISTRY; v. 1199, MAY 2021.
• Citações Web of Science: 0

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. (AU)

• Processo FAPESP: 19/09431-0 - Materiais hemocompatíveis com superfícies modificadas por moléculas zwitteriônicas
• Beneficiário: Orisson Ponce Gomes
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• Processo FAPESP: 12/03116-7 - Simulação de propriedades ópticas e eletrônicas de materiais orgânicos
• Beneficiário: Augusto Batagin Neto
• Modalidade de apoio: Bolsas no Brasil - Doutorado