RT info:eu-repo/semantics/article
T1 The Role of Non‐Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane
A1 Calabrese, Camilla
A1 Temelso, Berhane
A1 Usabiaga, Imanol
A1 Seifert, Nathan A.
A1 Basterretxea, Francisco José
A1 Prampolini, Giacomo
A1 Shields, George C.
A1 Pate, Brooks H.
A1 Evangelisti, Luca
A1 Cocinero, Emilio José
AB 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.
SN 1433-7851
YR 2021
FD 2021
LK https://uvadoc.uva.es/handle/10324/74589
UL https://uvadoc.uva.es/handle/10324/74589
LA eng
NO Angew.Chem. Int.Ed. 2021, 60, 16894-16899
DS UVaDOC
RD 05-abr-2025