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Abstract <p>Multi-state nonadiabatic molecular dynamics simulations combined with MRSF-TDDFT have revealed that the quantum yield of photoproducts in <i>cis</i>-stilbene is dependent on the initial temperature of the ground state, thereby resolving controversies regarding the competition between isomerization and ring-closure reactions. Specifically, 4,4-dihydrophenanthrene (DHP) is preferentially formed at low temperatures, while <i>trans</i>-stilbene is favored at high temperatures. The ethylenic torsional motions (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="43630_2025_737_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="13" /> </InlineMediaObject> <EquationSource Format="TEX">\(\theta\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>θ</mi> </math></EquationSource> </InlineEquation>) are particularly coupled with the initial thermal condition, tipping the balance of the competition. </p> Graphic Abstract <p></p>

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Tipping the ultrafast photochemical balance of cis-stilbene

  • 期刊论文

  • 发表日期：

    2025年5月24日

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  • Maryam Farmani,
  • Woojin Park,
  • Seunghoon Lee,
  • Cheol Ho Choi

摘要

Abstract

Multi-state nonadiabatic molecular dynamics simulations combined with MRSF-TDDFT have revealed that the quantum yield of photoproducts in cis-stilbene is dependent on the initial temperature of the ground state, thereby resolving controversies regarding the competition between isomerization and ring-closure reactions. Specifically, 4,4-dihydrophenanthrene (DHP) is preferentially formed at low temperatures, while trans-stilbene is favored at high temperatures. The ethylenic torsional motions ( \(\theta\) θ ) are particularly coupled with the initial thermal condition, tipping the balance of the competition.

Graphic Abstract