articleJournal of Saudi Chemical SocietyMar 9, 2026GOLD OA

A computational decode of photoinduced dual hydrogen bonding interactions and ESDPT behaviors for H2BP-(OH)2DC-NH2 fluorophore

JCJiahe ChenJZJinfeng Zhao

Shenyang Normal University

Indexed incrossrefdoaj

Abstract

Given the distinguished luminescent properties resulting from solvent-polarity-dependent excited state behaviors, in this work, the effects of solvent polarities on the excited-state intramolecular proton transfer (ESIPT) process of H2BP-(OH)2DC-NH2 is systematically investigated. Based on DFT and TDDFT methodologies. We mainly focus on elucidating the excited-state double proton transfer (ESDPT) mechanism in H2BP-(OH)2DC-NH2 compound. By analyzing the geometrical configurations, infrared (IR) vibrational spectra, and core-valence bifurcation (CVB) indexes, we could firstly verify the enhancement of intramolecular dual hydrogen bonding interactions in the first excited state. Meanwhile, we also pay attention…

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12
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131.13
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100%
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2

Topics & keywords

Topics
Keywords
  • Intramolecular force
  • Time-dependent density functional theory
  • Fluorophore
  • Excited state
  • Solvent effects
  • Hydrogen bond
  • Conical intersection
  • Atomic orbital
UN Sustainable Development Goals
  • Affordable and clean energy
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