Exo⇔Endo Isomerism, MEP/DFT, XRD/HSA-Interactions of 2,5-Dimethoxybenzaldehyde: Thermal, 1BNA-Docking, Optical, and TD-DFT Studies
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چکیده
منابع مشابه
Optical signatures of borico dyes: a TD-DFT analysis
Using Time-Dependent Density Functional Theory (TD-DFT), we investigate the excited-state properties of a series of emissive dyes combining the properties of coumarins and fluoroborate compounds. These boron-iminocoumarins (borico) compounds have been synthesized very recently by Frath and coworkers [Chem. Commun., 49 (2013) 4908]. We determine both their vertical and 0-0 energies, reproduce an...
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Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)] 2+ (1), [Cu(tren)(NH3)] 2+ (2), [Cu(332)(NH3)] 2+ (3) and [Cu(322)(NH3)] 2+ (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels of theory in gas phase (where (trpn), (tren), (332) and (322) are N(CH2CH2CH2NH2)3, N(CH2CH2NH2)3, N[(CH2CH2CH2NH2)2(CH2CH2NH2)] and N[(CH2CH2CH2NH2)(CH2CH2NH2)2], respectively)....
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1. to determine whether difference in birth body mass influenced growth performance in pipistrellus kuhlii we studied a total of 12 captive-born neonates. bats were assigned to two body mass groups: light birth body mass (lbw: 0.89 ± 0.05, n=8) and heavy birth body mass (hbw: 1.35 ± 0.08, n=4). heavier body mass at birth was associated with rapid postnatal growth (body mass and forearm length) ...
Optical Absorption Spectra and Electronic Properties of Symmetric and Asymmetric Squaraine Dyes for Use in DSSC Solar Cells: DFT and TD-DFT Studies.
The electronic absorption spectra, ground-state geometries and electronic structures of symmetric and asymmetric squaraine dyes (SQD1-SQD4) were investigated using density functional theory (DFT) and time-dependent (TD-DFT) density functional theory at the B3LYP/6-311++G** level. The calculated ground-state geometries reveal pronounced conjugation in these dyes. Long-range corrected time depend...
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Optical properties of polar push–pull chromophore (diphenylpolyene with donor/acceptor terminal substituents) are studied using hybrid time-dependent density functional theory (TD-DFT). The optical transitions are thoroughly examined. This includes oneand two-photon absorption, and fluorescence, as a function of the underlying density functional, the basis set choice, and the solvent. Calculate...
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ژورنال
عنوان ژورنال: Molecules
سال: 2020
ISSN: 1420-3049
DOI: 10.3390/molecules25245970