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Abstract
DFT and TD-DFT calculations were performed to rationalize the relationship between UV-Visible absorption and emission spectraand the nature and position of a substituent on the heteroaromatic pyrido[2,3,4-kl]acridine skeleton. Studying the variation of electron density and partial charges between the ground state and the first excited state, we describe here a quantitative method to predict the modulation of UV-Visible spectroscopic properties depending on the nature and the position of a substituent.
Supplementary materials
Title
Cartesian coordinates -several levels of theory
Description
Cartesian coordinates calculated with PBE0, B3LYP and 6-31G(d), 6-311+G(d,p), 6-311++G(d,p) (Ground state and first excited state).
Actions
Title
Calculated coordinates - cam-B3LYP
Description
Cartesian coordinates calculated with cam-B3LYP/6-311+G(d,p) (Ground state and first excited state).
Actions
Title
Supp Info 2022/02
Description
Supplementary informations
Actions
Title
Cartesian coordinates B3LYP
Description
Cartesian coordinates calculated with B3LYP/6-311+G(d,p) (Ground state and first excited state).
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