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<p>Ab initio calculations were used to analyze triply interactions of <b>bicycle [2.2.1] hepta-2,5-diene</b> (BCH), Li<sup>+</sup>, and nH<sub>2</sub> (n = 1–13) molecules at the MP2/6–311 + + G(d,p) computational level. The C = C double bonds at the BCH molecule have enough potential to get Li<sup>+</sup> to absorb H<sub>2</sub> molecules and form (BCH)Li(H<sub>2</sub>)<sub>n</sub><sup>+</sup> aggregates. Our results indicate that up to 4H<sub>2</sub> molecules through Li-bonding can associate with Li<sup>+</sup> on (BCH)Li<sup>+</sup>, the rest of H<sub>2</sub> molecules by C-H…H<sub>2</sub> dihydrogen bond or H<sub>2</sub>…H<sub>2</sub> hydrogen bond interactions have been added to the (BCH)Li(H<sub>2</sub>)<sub>4</sub><sup>+</sup> to give greater (BCH)Li(H<sub>2</sub>)<sub>n</sub><sup>+</sup> complexes. Also, Li…H<sub>2</sub> Li-bonding is stronger than C-H…H<sub>2,</sub> and H<sub>2</sub>…H<sub>2</sub> is the weakest interaction in this series. The results show that the interaction energy of the H<sub>2</sub> molecules on (BCH)Li(H<sub>2</sub>)<sub>n</sub><sup>+</sup> complexes decreases with increasing number of H<sub>2</sub> molecules. The vibrational spectrum of the optimized (BCH)Li(H<sub>2</sub>)<sub>n</sub><sup>+</sup> complexes shows that stretching frequencies of C = C and H<sub>2</sub> show redshifts and blue shifts with complex formation, respectively. The cooperativity in (BCH)Li(H<sub>2</sub>)<sub>n</sub><sup>+</sup> complexes has been evaluated. The structures of complexes have been analyzed using AIM and NBO methodologies.</p>

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Hydrogen storage using Li+ decorated bicyclo[2.2.1]hepta-2,5-diene molecule: A theoretical investigation

  • 期刊论文

  • 发表日期：

    2025年8月13日

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  • Tayebeh Konani,
  • Abedien Zabardasti,
  • Mohammad N. AL-Baiati

摘要

Ab initio calculations were used to analyze triply interactions of bicycle [2.2.1] hepta-2,5-diene (BCH), Li+, and nH2 (n = 1–13) molecules at the MP2/6–311 + + G(d,p) computational level. The C = C double bonds at the BCH molecule have enough potential to get Li+ to absorb H2 molecules and form (BCH)Li(H2)n+ aggregates. Our results indicate that up to 4H2 molecules through Li-bonding can associate with Li+ on (BCH)Li+, the rest of H2 molecules by C-H…H2 dihydrogen bond or H2…H2 hydrogen bond interactions have been added to the (BCH)Li(H2)4+ to give greater (BCH)Li(H2)n+ complexes. Also, Li…H2 Li-bonding is stronger than C-H…H2, and H2…H2 is the weakest interaction in this series. The results show that the interaction energy of the H2 molecules on (BCH)Li(H2)n+ complexes decreases with increasing number of H2 molecules. The vibrational spectrum of the optimized (BCH)Li(H2)n+ complexes shows that stretching frequencies of C = C and H2 show redshifts and blue shifts with complex formation, respectively. The cooperativity in (BCH)Li(H2)n+ complexes has been evaluated. The structures of complexes have been analyzed using AIM and NBO methodologies.