Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

Xu, Longkun; Bi, Ting-Jun; Ming, Mei-Jun; Wang, Jingbo; Li, Xiangyuan

doi:10.1016/j.cplett.2017.04.098

Cited by 13 publications

(3 citation statements)

References 43 publications

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“…[5][6][7][8] Atomistic simulation as a complementary tool to experimental observations has become a popular and powerful instrument in modern chemical research. [9][10][11][12][13][14] Besides validating experimental observations, computational techniques are currently able to provide detailed descriptions of processes of interest at atomic level, and even predicting properties of unexplored species and guiding experimental investigation. [15][16][17][18][19][20] Due to the large size of individual component and the complex composition of the solvent (at least one type of cation and one type of anion), the simulation cell of ionic solvents is often much larger than water boxes in order to eliminate finite-size artifacts.…”

Section: Introductionmentioning

confidence: 99%

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Sun

Zheng

Zhang

et al. 2022

Preprint

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Ionic liquids as promising green solvents are widely applied in laboratory and industrial applications. Despite the massive experimental efforts on various applications, accurate computational modelling of such complex solution remains challenging. Our previous extensive numerical experiences on bulk properties, solvation and partition of external drug-like molecules between water and ionic-liquids phases lead to the recommended modelling regime of 0.8-scaled RESP charges and the GAFF2 parameter set. Such a protocol has been found to be effective in reproducing the experimental thermodynamic properties that require balanced descriptions of solute-solvent and solvent-solvent interactions. A deficiency in the previous benchmark set is the lack of voluminous and highly halogen-substituted anions. Therefore, in this work, we explore the calculation of ionic liquids involving large voluminous perfluorinated anionic species. Also, the ESP analysis confirms the similarity of the ESP produced by the gas-phase HF/6-31G* generated atomic charges and the higher-level implicit-solvent calculations. The quality of the HF/6-31G*-targeted charges is further validated by a direct face-to-face comparison of the bulk density estimated from molecular simulation under different charge sets, consolidating the protocol for model construction.

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Section: Introductionmentioning

confidence: 99%

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Sun

Zheng

Zhang

et al. 2022

Preprint

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“…The optimized structures of the studied derivatives were calculated using B3LYP‐D3 [21]/6‐31G(d) level of theory. The B3LYP‐D3 functional has exhibited wonderful superiority of predicting structural parameters, harmonic frequencies and other molecular properties [22–24]. The force constant matrix was calculated for the optimized structures to ensure that the six optimized structures are stable configurations.…”

Section: Computational Detailsmentioning

confidence: 99%

Linear and second‐order nonlinear optical properties of non‐fullerene acceptor derivatives with A–D–A structure

Gong

et al. 2021

Int J of Quantum Chemistry

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In this paper, in order to study the relationship between structure and performance, four new non‐fullerene acceptor (NFA) derivatives were designed based on the two reported NFA molecules BO‐4Cl and BTP‐S2 by replacing the benzothiadiazole unit with a less‐electron deficient benzotriazole unit and inserting another ethylene double bond between the central core and the terminal groups. Density functional theory (DFT) and Time‐dependent DFT were applied to investigate linear and nonlinear optical (NLO) properties, such as electronic structure, electronic absorption, reorganization energy, and the second‐order NLO properties. The investigation demonstrates that they are all narrow bandgap derivatives, the absorption spectrum extends to the near‐infrared region and using two ethylene double bond is the most effective way to reduce the energy gap, redshift the maximum absorption peak and the middle absorption band, and enhance second‐order NLO response. Considering the smaller electron and hole reorganization energy and the larger static first hyperpolarizability value, the studied NFA derivatives have great potential to become ambipolar charge transport materials and large second‐order NLO materials.

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“…The D3-B3LYP functional considers the longrange dispersion effects and has shown excellent advantage of predicting structural parameters, harmonic frequencies and other molecular properties. [42][43][44] Harmonic vibration frequency calculations showed that the optimized structure is the local minimum in potential energy surface. In the optimization process, there is no symmetry or internal coordination constraints.…”

Section: Computational Detailsmentioning

confidence: 99%

Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

Gong

Lin

et al. 2020

RSC Adv.

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Photoinduced charge-transfer electronic excitation of tetracyanoethylene/tetramethylethylene complex in dichloromethane

Cited by 13 publications

References 43 publications

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Linear and second‐order nonlinear optical properties of non‐fullerene acceptor derivatives with A–D–A structure

Electronic structure and second-order nonlinear optical properties of lemniscular [16]cycloparaphenylene compounds

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