QTAIM analysis dataset for non-covalent interactions in curan clusters
Permanent link
https://hdl.handle.net/10037/27498Date
2021-12-21Type
Journal articleTidsskriftartikkel
Peer reviewed
Abstract
Furan clusters are very important to understand the dynam-
ics and properties of the furan solvent. They can be used
combined with quantum cluster equilibrium theory to theo-
retically determine the thermodynamics properties of the fu-
ran solvent. To understand the structures of the furan clus-
ters, one needs to understand the non-covalent interactions
that hold the furan molecules together. In this paper, we have
provided the data necessary to understand the non-covalent
interactions in furan clusters. Firstly, the structures of the
furan clusters have been generated using classical molecu-
lar dynamics as implemented in the ABCluster code. Sec-
ondly, the generated structures have been fully optimized at
the MP2/aug-cc-pVDZ level of theory. The optimized Carte-
sian coordinates of all the investigated structures are re-
ported in this work to enable further investigations of the
furan clusters. These Cartesian coordinates will save compu-
tational time for all further investigations involving the fu-
ran clusters. Thirdly, to understand the nature of the non-
covalent interactions in furan clusters, we have performed a
quantum theory of atoms in molecule (QTAIM) analysis using
AIMAll program. Using QTAIM, we have provided the critical
points, bond paths and their related properties for all the in-
vestigated structures. These data can be used to identify and
classify the non-covalent interactions in furan clusters.
Publisher
ElsevierCitation
Malloum A, Conradie J. Structures, QTAIM Analysis Dataset for Non-Covalent Interactions in Furan Clusters. Data in Brief. 2022;40Metadata
Show full item recordCollections
Copyright 2022 The Author(s)