The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane,Angewandte Chemie International Edition

当前位置： X-MOL 学术 › Angew. Chem. Int. Ed. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

The Role of Non-Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane
Angewandte Chemie International Edition ( IF 16.1 ) Pub Date : 2021-05-24 , DOI: 10.1002/anie.202103900
Camilla Calabrese _{1,

2,

3} , Berhane Temelso ₄ , Imanol Usabiaga _{1,

2,

5} , Nathan A Seifert ₆ , Francisco J Basterretxea ₁ , Giacomo Prampolini ₇ , George C Shields ₈ , Brooks H Pate ₆ , Luca Evangelisti ₅ , Emilio J Cocinero _{1,

2}

Affiliation

The role of non-covalent interactions (NCIs) has broadened with the inclusion of new types of interactions and a plethora of weak donor/acceptor partners. This work illustrates the potential of chirped-pulse Fourier transform microwave technique, which has revolutionized the field of rotational spectroscopy. In particular, it has been exploited to reveal the role of NCIs’ in the molecular self-aggregation of difluoromethane where a pentamer, two hexamers and a heptamer were detected. The development of a new automated assignment program and a sophisticated computational screening protocol was essential for identifying the homoclusters in conditions of spectral congestion. The major role of dispersion forces leads to less directional interactions and more distorted structures than those found in polar clusters, although a detailed analysis demonstrates that the dominant interaction energy is the pairwise interaction. The tetramer cluster is identified as a structural unit in larger clusters, representing the maximum expression of bond between dimers.

中文翻译：

非共价相互作用对簇形成的作用：二氟甲烷五聚体、六聚体和七聚体

随着新型相互作用和大量弱供体/受体伙伴的加入，非共价相互作用 (NCI) 的作用已经扩大。这项工作说明了啁啾脉冲傅里叶变换微波技术的潜力，它彻底改变了旋转光谱领域。特别是，它已被用来揭示 NCI 在二氟甲烷分子自聚集中的作用，其中检测到一个五聚体、两个六聚体和一个七聚体。新的自动分配程序和复杂的计算筛选协议的开发对于识别光谱拥塞条件下的同型簇至关重要。尽管详细分析表明主要的相互作用能是成对相互作用，但色散力的主要作用导致比极地簇中发现的方向性相互作用更少，结构更扭曲。四聚体簇被识别为较大簇中的结构单元，代表二聚体之间键的最大表达。

更新日期：2021-07-19

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南