Abstract
Experimental databases on the optical properties of organic chromophores are important for the implementation of data-driven chemistry using machine learning. Herein, we present a series of experimental data including various optical properties such as the first absorption and emission maximum wavelengths and their bandwidths (full width at half maximum), extinction coefficient, photoluminescence quantum yield, and fluorescence lifetime. A database of 20,236 data points was developed by collecting the optical properties of organic compounds already reported in the literature. A dataset of 7,016 unique organic chromophores in 365 solvents or in solid state is available in CSV format.
Highlights
Organic chromophores used in optoelectronics, organic light emitting diodes (OLEDs), staining, fluorescent dyes, and bioimaging dyes, have been steadily developed
Theoretical calculations based on ab initio and density functional theory methods have been extensively used to characterize the optical properties of newly designed organic chromophores
We present a reliable and high-quality database of the optical properties of organic compounds that can be used for various purposes in diverse research fields
Summary
Organic chromophores used in optoelectronics, organic light emitting diodes (OLEDs), staining, fluorescent dyes, and bioimaging dyes, have been steadily developed. Theoretical calculations based on ab initio and density functional theory methods have been extensively used to characterize the optical properties of newly designed organic chromophores Such theoretical calculations require high computational costs. Databases for specific applications need to be available or collected The optical properties, such as absorption and emission maximum wavelengths and their bandwidths, extinction coefficient, photoluminescence quantum yield (PLQY), and lifetime, are important factors in characterizing organic chromophores. The absorption properties of organic chromophores are characterized by the first maximum absorption wavelength (λabs, max), bandwidth (σabs), and extinction coefficient (εmax) (Fig. 1a), which are important parameters for the design of chromophores for specific applications in various research fields such as photovoltaics, dyes, and optical filters. We present a reliable and high-quality database of the optical properties of organic compounds that can be used for various purposes in diverse research fields
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