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- W4386566068 endingPage "123373" @default.
- W4386566068 startingPage "123373" @default.
- W4386566068 abstract "The linear and non-linear optical properties of 6-donor and 7-donor substituted coumarins were compared using density functional theory (DFT) and time-dependent-DFT (TD-DFT). Charge transfer characteristics were investigated through natural bond order analysis, frontier molecular orbital, and molecular electrostatic potential plots. TD-DFT results suggested that the 6-donor substituted coumarins (PS1, PS3, and PS5) showed red-shifted absorption than the 7-donor substituted coumarins (PS2, PS4, and PS6). The chemical potential (μ) and electrophilicity index (ω) showed direct relation with the band gap and an inverse relation with chemical hardness (η) and hyperhardness (Γ). The global reactivity descriptors μ and ω showed direct and η and Γ showed an inverse correlation with first-order hyperpolarizability (β0) and second-order hyperpolarizability (γ). The β0 and γ for 7-donor substituted coumarin are higher than for 6-donor substituted coumarin." @default.
- W4386566068 created "2023-09-10" @default.
- W4386566068 creator A5061521974 @default.
- W4386566068 creator A5068171523 @default.
- W4386566068 creator A5083940376 @default.
- W4386566068 date "2024-01-01" @default.
- W4386566068 modified "2023-10-18" @default.
- W4386566068 title "Theoretical Investigation of Substitution Effect on the Sixth and Seventh Positions of Coumarin Derivatives" @default.
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- W4386566068 doi "https://doi.org/10.1016/j.saa.2023.123373" @default.