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The Role of Non‐Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane
Author(s) -
Calabrese Camilla,
Temelso Berhane,
Usabiaga Imanol,
Seifert Nathan A.,
Basterretxea Francisco J.,
Prampolini Giacomo,
Shields George C.,
Pate Brooks H.,
Evangelisti Luca,
Cocinero Emilio J.
Publication year - 2021
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.202103900
Subject(s) - pentamer , chemistry , tetramer , cluster (spacecraft) , covalent bond , chemical physics , difluoromethane , nanotechnology , physics , materials science , gas compressor , thermodynamics , refrigerant , biochemistry , enzyme , organic chemistry , computer science , programming language
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.