Journal ArticleDOI
Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B
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TLDR
In this paper, the relationship between the structure and laser dye properties of four coumarin derivatives is investigated to assist in knowledge-based molecular design of coumarins for various optoelectronic applications.Abstract:
The relationships between the structure and laser dye properties of four coumarin derivatives are investigated to assist in knowledge-based molecular design of coumarins for various optoelectronic applications. Four new crystal structures of coumarins 343, 314T, 445, and 522B are determined at 120 K and analyzed via the empirical harmonic–oscillator–stabilization–energy and bond-length–alternation models, based on resonance theory. Results from these analyses are used to rationalize the optoelectronic properties of these coumarins, such as their UV–vis peak absorption wavelength, molar extinction coefficient, and fluorescence quantum efficiency. The specific molecular structural features of these four coumarins and the effects on their optoelectronic properties are further examined via a comparison with other similar coumarin derivatives, including coumarins 314, 500, and 522. These findings are corroborated by density functional theory (DFT) and time-dependent DFT calculations. The structure–property cor...read more
Citations
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
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Dye aggregation in dye-sensitized solar cells
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Molecular Design of UV–vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts
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A simple and effective coumarin-based fluorescent probe for cysteine.
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Shining a Light on s-Triazine-Based Polymers
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References
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A short history of SHELX
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ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
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Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.