Design and theoretical study of D-A-π-A' organic sensitizers with [1,2,5]oxa-, thia- or selenadiazoloazine fragment

A theoretical study and design of novel sensitizers based on D–A–π–A concept is fulfilled. The study shows a key role of central A-block for wavelength in UV-Vis spectra. Chalcogen of higher period as well as additional nitrogen in central A-block provide a noticeable red shift. The maximum wavelengths are observed for aliphatic/alicyclic D-blocks. The maximum oscillator strengths are observed for the planar D-block and increase along with its charge. Structure-spectral property relationships of sensitizers are studied using CRAQC (Correlation and Regression Analysis of Quantum Calculations). A method for chromophore determination is invented.