Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives.

Jiaoni Pan, Jinfeng Zhao, Jiahe Chen

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Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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3 authors.

Jiaoni PanCollege of Physical Science and Technology, Shenyang Normal University, Shenyang, 110034, China.

Jinfeng ZhaoCollege of Physical Science and Technology, Shenyang Normal University, Shenyang, 110034, China. jfzhao1990112@163.com.

Jiahe ChenCollege of Physical Science and Technology, Shenyang Normal University, Shenyang, 110034, China.

Funding

Liaoning Revitalization Talents Program XLYC2203155

6 · The paper itself

Abstract

contextIn this work, using the TDDFT method, we mainly focus on exploring the photo-induced excited state dual hydrogen-bonding interactions for halogen element substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol (BDIBD) derivatives (i.e., BDIBD-FF, BDIBD-FCl and BDIBD-FBr). Analyses of chemical bond properties, bond lengths and bond angles, infrared (IR) spectral shifts, as well as the simulated core-valence bifurcation (CVB) parameters, we find upon excitation dual hydrogen bonds of BDIBD-FF, BDIBD-FCl, and BDIBD-FBr are strengthened in the S

methodsBased on Gaussian 16 program, all BDIBD derivatives were optimized using DFT and TDDFT methods with D3-B3LYP and TZVP theoretical levels. By comparing geometries variations and exploring core-valence bifurcation indexes for predicting hydrogen-bonding strength using Multiwfn 3.8, dual hydrogen-bonding interactions were analyzed. Potential energy surfaces with transition state forms were explored to reveal the ESIDPT mechanism.

Indexed as

Charge redistributionExcited state intramolecular double proton transferHalogen atomic electronegativityHydrogen-bonding interactionPotential energy surface

Identifiers

PMID40095108

DOI10.1007/s00894-025-06343-6

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