Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye

Yang, Jieqiong; Liu, Dongzhi; Lü, Ting; Sun, Haiya; Li, Wei; Testoff, Thomas T.; Zhou, Xueqin; Wang, Lichang

doi:10.1002/qua.26355

Cited by 11 publications

(5 citation statements)

References 47 publications

(46 reference statements)

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“…These may be observed from electron excitation. Understanding the excited state of materials, [91][92][93][94][95] tuning excitons, [96][97][98][99][100][101][102] and coherent state control 103 have been active research. The clusters discussed here with higher spin states seem to have the characteristic of forming coherent states and therefore exhibiting longer exciton relaxation.…”

Section: Discussionmentioning

confidence: 99%

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

Jayamaha,

Venus,

Nimmo

et al. 2023

Preprint

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Iron sulfur clusters are essential cofactors of numerous proteins that play many important biological roles due to their unique reactivity—a product of their geometry, oxidation, and spin states. The geometry of the iron sulfur clusters of [4Fe-4S]2+ and [4Fe-4S]3+ in various spin states was investigated using density functional theory (DFT). Geometry optimizations and vibrational frequency calculations were carried out on these clusters using the B3LYP functional and the 6-311+G(d,p) basis set. The most stable spin state for the [4Fe-4S]2+ cluster was found to be the 19-et, an antisymmetric structure. The most stable spin state for the [4Fe-4S]3+ cluster was found to be the 20-et, also an antisymmetric structure. Interestingly, these cubane clusters consist of J aggregates of four species of FeS and FeS+. The breakage of a monomer FeS from a [4Fe-4S] cluster under different environments may be responsible for the observations of noncubane [4Fe-4S] clusters. Furthermore, with increased spin state, the positive and negative charges on the iron and sulfur increased and decreased, respectively, and the structure of cubane [4Fe-4S]2+ cluster evolves from the structure with a Fe tetramer as core and S as ligands to J-aggregate of FeS and to a homogeneous [4Fe-4S]2+ cluster.

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Section: Discussionmentioning

confidence: 99%

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

Jayamaha,

Venus,

Nimmo

et al. 2023

Preprint

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“…The same computational practices were employed in our previous DFT studies of organic small molecules. [108][109][110]…”

Section: Computational Detailsmentioning

confidence: 99%

DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

Weerasinghe

Wang

2023

Preprint

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Fluorescein derivatives play an important role in the field of biological and fluorescent sensors. To tune the spectroscopic properties many attempts have been made including extending conjugation, substituting the central carbon by nitrogen or introducing electron withdrawing groups and replace the oxygen bridge atom by other elements such as N, C, S, Se, and Te. In this paper we report density functional theory (DFT) and time-dependent DFT (TDDFT) studies of silicon analog of fluorescein derivatives with oxygen replaced by Si, C, and Ge. Among the different silicon analogs, the most conjugated molecule 4 showed red shift in absorption wavelength (495 nm). The OH position of molecule 2 has a significant effect on the spectral properties of the silicon analogs of the fluorescein. Since aggregation is very common in most of the fluorescein and it is interesting to study the effect of aggregation, we also studied dimerization of molecule 1 in silicon analog of fluorescein derivative and the results show that two absorption bands are formed with red shift compared to monomer.

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“…All calculations were performed using Gaussian09 80 software and the same computational procedures and convergences were used in the previous studies. [81][82][83][84][85][86] Both the proton affinity and gas phase acidity 87 were also calculated for the possible isomers of the protonated, neutral, and deprotonated species of halogen-substituted 2,4-dihydroxybenzoic acid. Optimizations were carried out using the B3LYP functional 88 with a basis set 6-31g+(d,p).…”

Section: Computational Detailsmentioning

confidence: 99%

DFT studies of proton transfer of 2, 4-dihydroxybenzoic acid derivatives

Bridgmohan

Wang

2023

Preprint

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In this work, the proton transfer and photophysical properties of 2,4-dihydroxybenzoic acid and its chlorinated and brominated derivatives were studied using Density Functional Theory (DFT) to understand the proton transfer mechanism of these molecules as matrices in matrix-assisted laser desorption-ionization (MALDI). Structures, IR, UV-Vis, and fluorescence spectra were obtained together with the energies of frontier orbitals from DFT and time-dependent DFT calculations. In addition, the proton affinity (PA) and gas phase acidity (GPA) of the molecules were determined to understand the heavy atom substitution effect. Upon substitution of Cl and Br, the UV-Vis absorption at ~330 nm increases with heavy atom substitutions. While no apparent change in the OH bond strength at the ground state, it is substantially weakened upon electronic excitation at both the first singlet and triplet excited states under heavy atom substitution. These results demonstrate that both the UV-Vis absorption and intersystem crossing play important roles in facilitating proton transfer in heavy atom substitution of 2,4-dihydroxybenzoic acid.

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Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye

Cited by 11 publications

References 47 publications

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

DFT Studies of Cubane [4Fe-4S]2+/3+ Clusters: J-Aggregates of FeS Tetramers

DFT and TDDFT Studies of Silicon Analogs of Fluorescein Derivatives

DFT studies of proton transfer of 2, 4-dihydroxybenzoic acid derivatives

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