How Nonpolar CO₂ Aggregates on Cycloalkenes

A Case Study with Cyclopentene-(CO₂)_1-3 Clusters

verfasst von

Juncheng Lei, Xiao Tian, Juan Wang, Sven Herbers, Meng Li, Tianyue Gao, Siyu Zou, Jens Uwe Grabow, Qian Gou

Abstract

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.

Organisationseinheit(en)

Institut für Physikalische Chemie und Elektrochemie

Externe Organisation(en)

Chongqing University
Chongqing Key Laboratory of Chemical Theory and Mechanism

Typ

Artikel

Journal

Journal of Physical Chemistry Letters

Band

15

Seiten

7597-7602

Anzahl der Seiten

6

ISSN

1948-7185

Publikationsdatum

01.08.2024

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Werkstoffwissenschaften (insg.), Physikalische und Theoretische Chemie

Ziele für nachhaltige Entwicklung

SDG 13 – Klimaschutzmaßnahmen

Elektronische Version(en)

https://doi.org/10.1021/acs.jpclett.4c01737 (Zugang: Geschlossen)