The dynamical temporal behaviors of guanine–cytosine coherent charge transfer

Zhu, LiXia; Zhou, Qiao; Wan, Yongfeng; Li, Qi; Wan, Yu; Yin, Hang; Shi, Ying

doi:10.1039/d3cp00281k

Cited by 7 publications

(2 citation statements)

References 60 publications

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“…Regular changes in electronegativity will inevitably lead to change in the strength of the hydrogen bond. The evolution of the reduced density gradient (RDG) of electron density with time is an intuitive way of showing the change in hydrogen bond strength [39,40]. The hydrogen bond strengths of the TAT base triplet at different times are depicted in Figure 2 and the oscillating process of the N-H bonds near the hydrogen bond grid are observed in Figure S3.…”

Section: Reduced Density Gradientmentioning

confidence: 99%

Short-Range Charge Transfer in DNA Base Triplets: Real-Time Tracking of Coherent Fluctuation Electron Transfer

Zhu,

Li,

Wan

et al. 2023

Molecules

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The short-range charge transfer of DNA base triplets has wide application prospects in bioelectronic devices for identifying DNA bases and clinical diagnostics, and the key to its development is to understand the mechanisms of short-range electron dynamics. However, tracing how electrons are transferred during the short-range charge transfer of DNA base triplets remains a great challenge. Here, by means of ab initio molecular dynamics and Ehrenfest dynamics, the nuclear–electron interaction in the thymine-adenine-thymine (TAT) charge transfer process is successfully simulated. The results show that the electron transfer of TAT has an oscillating phenomenon with a period of 10 fs. The charge density difference proves that the charge transfer proportion is as high as 59.817% at 50 fs. The peak position of the hydrogen bond fluctuates regularly between −0.040 and −0.056. The time-dependent Marcus–Levich–Jortner theory proves that the vibrational coupling between nucleus and electron induces coherent electron transfer in TAT. This work provides a real-time demonstration of the short-range coherent electron transfer of DNA base triplets and establishes a theoretical basis for the design and development of novel biological probe molecules.

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Section: Reduced Density Gradientmentioning

confidence: 99%

Short-Range Charge Transfer in DNA Base Triplets: Real-Time Tracking of Coherent Fluctuation Electron Transfer

Zhu,

Li,

Wan

et al. 2023

Molecules

Self Cite

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“…The excited-state intramolecular proton-transfer (ESIPT) process was a photophysical process that induced the isomerization of intramolecular hydrogen bonds (IHBs) from enol to keto in organic molecules after photoexcitation. − The presence of ESIPT resulted in a reduction of the first singlet energy level − and a redshift of the emission wavelength; − thus, the ESIPT molecule usually had a large Stokes shift. − Molecules with ESIPT properties were considered to have potential applications in fluorescence probes, − organic luminescent materials, − and biomedicine. − In 1950, Weller first reported the ESIPT process in methyl salicylate . Subsequently, numerous scholars were committed to exploring the molecular mechanism of the ESIPT reaction and its application value both experimentally and theoretically …”

Section: Introductionmentioning

confidence: 99%

Photophysical Properties of (E)-1-(4-(Diethyla-mino)-2-hydroxybenzylidene)-4,4-dimethylthiosemicarbazide Compound and Its Triple Fluorescence Emission Mechanism: A Theoretical Perspective

Sun,

Mu,

Wang

et al. 2024

J. Phys. Chem. A

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In view of the application prospects in biomedicine of (E)-1-(4-(diethyla-mino)-2-hydroxybenzylidene)-4,4-dimethylthiosemicarbazide (DAHTS), the behavior of excited-state dynamics and photophysical properties were studied using the density functional theory/time-dependent density functional theory method. A series of studies indicated that the intramolecular hydrogen-bond (IHB) intensity of DAHTS was enhanced after photoexcitation. This was conducive to promoting the excited-state intramolecular proton-transfer (ESIPT) process. Combining the analysis of the IHB and hole–electron, it revealed that the molecule underwent both the ESIPT process and the twisted charge-transfer (TICT) process. Relying on exploration of the potential energy surface, it was proposed that the different competitive mechanisms between the ESIPT and TICT processes were regulated by solvent polarity. In acetonitrile (ACN) solvent, the ESIPT process occurred first, and the TICT process occurred later. In contrast, in the CYH solvent, the molecule first underwent the TICT process and then the ESIPT process. Furthermore, we raised the possibility that the TICT behavior was the cause of weak fluorescence emission for the DAHTS in CYH and ACN solvents. By the dimer correlation analysis, the corresponding components of triple fluorescence emission were clearly assigned, corresponding to the monomer, dimer, and ESIPT isomer in turn. Our work precisely elucidated the photophysical mechanism of DAHTS and the attribution of the triple fluorescence emission components, which provided valuable guidance for the development and regulation of bioactive fluorescence probes with multiband and multicolor emission characteristics.

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Computational Studies on Photoinduced Charge Transfer Processes in Nucleic Acids: From Watson–Crick Dimers to Quadruple Helices

Fernández,

Improta

2024

Nucleic Acids and Molecular Biology

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The dynamical temporal behaviors of guanine–cytosine coherent charge transfer

Abstract: The vibrational coupling between nucleus and electron is an important factor in determining the ultrafast charge transfer rate of DNA biological systems. However, in the most typical DNA base pair,...

Cited by 7 publications

References 60 publications

Short-Range Charge Transfer in DNA Base Triplets: Real-Time Tracking of Coherent Fluctuation Electron Transfer

Short-Range Charge Transfer in DNA Base Triplets: Real-Time Tracking of Coherent Fluctuation Electron Transfer

Photophysical Properties of (E)-1-(4-(Diethyla-mino)-2-hydroxybenzylidene)-4,4-dimethylthiosemicarbazide Compound and Its Triple Fluorescence Emission Mechanism: A Theoretical Perspective

Computational Studies on Photoinduced Charge Transfer Processes in Nucleic Acids: From Watson–Crick Dimers to Quadruple Helices

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