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Search for "TD-DFT calculation" in Full Text gives 8 result(s) in Beilstein Journal of Organic Chemistry.
Syntheses of novel pyridine-based low-molecular-weight luminogens possessing aggregation-induced emission enhancement (AIEE) properties
Beilstein J. Org. Chem. 2022, 18, 580–587, doi:10.3762/bjoc.18.60
- the electronic nature of the compounds with and without AIEE properties. Keywords: acceptor–donor–acceptor; AIEE; low molecular weight; one-pot reaction; ((pyridin-2-yl)amino)maleimide; TD-DFT calculation; Introduction Fluorescent compounds have attracted considerable attention as functional
Exploring the possibility of using fluorine-involved non-conjugated electron-withdrawing groups for thermally activated delayed fluorescence emitters by TD-DFT calculation
Beilstein J. Org. Chem. 2021, 17, 210–223, doi:10.3762/bjoc.17.21
- states, followed by rISC [22]. This situation typically occurs when there are multiple donors about a single acceptor as exists in the molecules 5CzBN and 5CzTRZ. For 5CzBN, time-dependent density functional theory (TD-DFT) calculation revealed the existence of three intermediate triplet states [22]. The
Styryl-based new organic chromophores bearing free amino and azomethine groups: synthesis, photophysical, NLO, and thermal properties
Beilstein J. Org. Chem. 2020, 16, 2282–2296, doi:10.3762/bjoc.16.189
- for 4, 19 nm for 5, and 23 nm for 6 were observed. Similar behaviors were observed for the absorption spectra of compounds 8–12 (Table S1, Supporting Information File 1). The TD-DFT calculation results obtained for the values of absorption wavelengths for the dyes were in the order 3 > 4 > 5 > 6 > 7
Development of fluorinated benzils and bisbenzils as room-temperature phosphorescent molecules
Beilstein J. Org. Chem. 2020, 16, 1154–1162, doi:10.3762/bjoc.16.102
- lobe is localized at the central benzene ring. Accordingly, it can be concluded that the absorption bands at the short-wavelength region (around 290–315 nm) stems from the π–π* transition. The TD-DFT calculation also reveals that n–π* transitions (e.g., HOMO–2→LUMO for 2a and HOMO–3→LUMO for 3a) have
Plasma membrane imaging with a fluorescent benzothiadiazole derivative
Beilstein J. Org. Chem. 2019, 15, 2644–2654, doi:10.3762/bjoc.15.257
- continuum model (PCM) in which the solute molecule is enclosed in a cavity embedded in a continuum dielectric medium. The optimized geometries of the ground state (S0) in the calculated solvents were then used for the single point TD-DFT calculation using density functionals of different flavors to assess
Click chemistry towards thermally reversible photochromic 4,5-bisthiazolyl-1,2,3-triazoles
Beilstein J. Org. Chem. 2019, 15, 2161–2169, doi:10.3762/bjoc.15.213
- acetate and toluene. Analysis processes of the thermal back reactions of 1o, 2o and 3o. DFT and TD DFT calculation results of 1c, 2c and 3c and 1H NMR, IR and mass spectra of new compounds. Supporting Information File 434: Additional experimental data and spectra. Acknowledgements This work was supported
Carboxylated dithiafulvenes and tetrathiafulvalene vinylogues: synthesis, electronic properties, and complexation with zinc ions
Beilstein J. Org. Chem. 2015, 11, 957–965, doi:10.3762/bjoc.11.107
- , thermal gravimetric analysis (TGA) data of 8, and time-dependent (TD) DFT calculation results for compounds 6 and 7. Acknowledgements We thank the Natural Sciences and Engineering Research Council (NSERC) of Canada, Canada Foundation for Innovation (CFI), and Memorial University for financial support.
One-pot three-component synthesis and photophysical characteristics of novel triene merocyanines
Beilstein J. Org. Chem. 2014, 10, 599–612, doi:10.3762/bjoc.10.51
- frequency analysis. The optimized structure of 10a was submitted to a TD-DFT calculation for assigning the experimentally determined absorption characteristics (Table 5). Therefore, the hybrid exchange–correlation functional CAM-B3LYP [58] was implemented and a non-equilibrium solvation [59][60][61][62][63
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