How Nonpolar CO2 Aggregates on Cycloalkenes: A Case Study with Cyclopentene-(CO2)1–3 Clusters,The Journal of Physical Chemistry Letters

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How Nonpolar CO2 Aggregates on Cycloalkenes: A Case Study with Cyclopentene-(CO2)1–3 Clusters
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-07-19 , DOI: 10.1021/acs.jpclett.4c01737
Juncheng Lei ₁ , Xiao Tian ₁ , Juan Wang ₁ , Sven Herbers ₂ , Meng Li ₂ , Tianyue Gao ₁ , Siyu Zou ₁ , Jens-Uwe Grabow ₂ , Qian Gou _{1,

3}

Affiliation

This study explores the molecular clusters of cyclopentene (CPE) with one to three CO₂ molecules (CPE-(CO₂)_1–3) through their jet-cooled rotational spectra using Fourier transform microwave spectroscopy with supplementary quantum chemical calculations. The assembly of CPE-(CO₂)_1–3 clusters is predominantly driven by tetrel bonding networks, notably C···π(C═C) and C···O interactions, with additional stabilization from weak C─H(CH₂)···C═O hydrogen bonds. Critically, the dispersive forces play a pivotal role in stabilizing CO₂ aggregation on CPE, eclipsing the effects of electrostatic and orbital interactions. This highlights the complex balance of forces that govern the formation and stabilization of these molecular clusters. Our findings offer precise insights into noncovalent interactions that could enhance atmospheric chemistry models and sustain climate science through informed environmental chemistry strategies.

中文翻译：

非极性 CO2 如何在环烯烃上聚集：环戊烯-(CO2)1–3 簇的案例研究

本研究使用傅里叶变换微波光谱和补充量子化学计算，通过喷射冷却旋转光谱探索了环戊烯 (CPE) 与一到三个 CO ₂分子 (CPE-(CO ₂ ) _1–3 ) 的分子簇。 CPE-(CO ₂ ) _1–3簇的组装主要由四键键合网络驱动，特别是 C·π(C=C) 和 C·O 相互作用，以及弱 C─H(CH) 的额外稳定性₂ )··C=O氢键。至关重要的是，色散力在稳定 CPE 上的 CO ₂聚集方面发挥着关键作用，超越了静电和轨道相互作用的影响。这凸显了控制这些分子簇的形成和稳定的复杂的力量平衡。我们的研究结果提供了对非共价相互作用的精确见解，可以增强大气化学模型并通过明智的环境化学策略维持气候科学。

更新日期：2024-07-19

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