Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound

Guang Yang; Kaifeng Chen; Gang Wang; Dapeng Yang

doi:10.1088/1674-1056/aba9bb

Chinese Physics B, Volume. 29, Issue 10, (2020)

Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound

Guang Yang1,†... Kaifeng Chen1, Gang Wang1 and Dapeng Yang2 |Show fewer author(s)

Author Affiliations

¹Basic Teaching Department, Jiaozuo University, Jiaozuo 454000, China

²Collaborative Innovation Center of Light Manipulations and Applications, Shandong Normal University, Jinan 50358, China

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Figures & Tables(7)

Fig. 1. View of DMP-HBT-py and its proton-transfer DMP-HBT-py-PT tautomer at B3LYP/TZVP (hexane solvent) level. Red: O atom; blue: H atom; yellow: C atom; violet: N atom; green: S atom.

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Fig. 2. Simulated IR spectra for DMP-HBT-py (a) and DMP-HBT-py-PT (b) structures in hexane solvent in S₀ and S₁ states. (a) The O–H stretching vibrational mode of DMP-HBT-py form. (b) The H–N stretching vibrational mode of DMP-HBT-py-PT structure.

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Fig. 3. The HOMO and LUMO of DMP-HBT-py compound via TDDFT/B3LYP/TZVP theoretical level. In CDD map, the regions with increased electron densities are shown in violet, whereas those with decreased electron densities are shown in light blue.

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Fig. 4. The constructed PECs of DMP-HBT-py system via fixing O–H bond length in S₀ and S₁ states.

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Fig. 5. The TS structure for DMP-HBT-py system along with ESIPT path. Herein, the imaginary frequency and its vibrational eigenvector are also shown.

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Table 1. Optimized geometrical parameters (bond length (in unit Å) and bond angle (in unit (°)) of hydrogen bond O–H⋯N of DMP-HBT-py and O⋯H–N of DMP-HBT-py-PT in S₀ and S₁ states based on the DFT/TDDFT methods with IEFPCM (hexane) model.
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Table 1. Optimized geometrical parameters (bond length (in unit Å) and bond angle (in unit (°)) of hydrogen bond O–H⋯N of DMP-HBT-py and O⋯H–N of DMP-HBT-py-PT in S₀ and S₁ states based on the DFT/TDDFT methods with IEFPCM (hexane) model.
DMP-HBT-py DMP-HBT-py-PT
S₀ S₁ S₀ S₁
O–H 0.9924 1.0211 1.5904 1.7569
H–N 1.7378 1.6180 1.0640 1.0363
δ (O–H–N) 146.6° 151.1° 141.0° 135.6°

Table 2. Vertical excitation energies (in unit nm), oscillator strengths (f), and relevant transition composition as well as percentage (%) for DMP-HBT-py compound.
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Table 2. Vertical excitation energies (in unit nm), oscillator strengths (f), and relevant transition composition as well as percentage (%) for DMP-HBT-py compound.
Transition λ/nm f Composition CI/%
DMP-HBT-py S₀ → S₁ 417 0.9397 H → L 92.75%
S₀ → S₂ 336 0.14013 H → L + 1 81.45%
H-1 → L 8.28%

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Guang Yang, Kaifeng Chen, Gang Wang, Dapeng Yang. Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound[J]. Chinese Physics B, 2020, 29(10):

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Paper Information

Received: Jun. 21, 2020

Accepted: --

Published Online: Apr. 21, 2021

The Author Email: Yang Guang (yxd5460@163.com)

DOI:10.1088/1674-1056/aba9bb

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Optimized geometrical parameters (bond length (in unit Å) and bond angle (in unit (°)) of hydrogen bond O–H⋯N of DMP-HBT-py and O⋯H–N of DMP-HBT-py-PT in S0 and S1 states based on the DFT/TDDFT methods with IEFPCM (hexane) model.

Table 1. Optimized geometrical parameters (bond length (in unit Å) and bond angle (in unit (°)) of hydrogen bond O–H⋯N of DMP-HBT-py and O⋯H–N of DMP-HBT-py-PT in S0 and S1 states based on the DFT/TDDFT methods with IEFPCM (hexane) model.

Table 2. Vertical excitation energies (in unit nm), oscillator strengths (f), and relevant transition composition as well as percentage (%) for DMP-HBT-py compound.

Table 2. Vertical excitation energies (in unit nm), oscillator strengths (f), and relevant transition composition as well as percentage (%) for DMP-HBT-py compound.

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Table 1. Optimized geometrical parameters (bond length (in unit Å) and bond angle (in unit (°)) of hydrogen bond O–H⋯N of DMP-HBT-py and O⋯H–N of DMP-HBT-py-PT in S₀ and S₁ states based on the DFT/TDDFT methods with IEFPCM (hexane) model.

Table 1. Optimized geometrical parameters (bond length (in unit Å) and bond angle (in unit (°)) of hydrogen bond O–H⋯N of DMP-HBT-py and O⋯H–N of DMP-HBT-py-PT in S₀ and S₁ states based on the DFT/TDDFT methods with IEFPCM (hexane) model.