Comparison of Intermolecular Halogen...Halogen Distances in Organic and Organometallic Crystals.
Gaussian function
carbon–halogen group
halogen aggregation
metal–halogen group
van der Waals radii
Journal
International journal of molecular sciences
ISSN: 1422-0067
Titre abrégé: Int J Mol Sci
Pays: Switzerland
ID NLM: 101092791
Informations de publication
Date de publication:
25 Jul 2023
25 Jul 2023
Historique:
received:
01
06
2023
revised:
15
07
2023
accepted:
21
07
2023
medline:
14
8
2023
pubmed:
12
8
2023
entrez:
12
8
2023
Statut:
epublish
Résumé
Statistical analysis of halogen...halogen intermolecular distances was performed for three sets of homomolecular crystals under normal conditions: C-Hal1...Hal2-C distances in crystals consisting of: (i) organic compounds (set Org); (ii) organometallic compounds (set Orgmet); and (iii) distances M1-Hal1...Hal2-M2 (set MHal) (in all cases Hal1 = Hal2, and in MHal M1 = M2, M is any metal). When analyzing C-Hal...Hal-C distances, a new method for estimating the values of van der Waals radii is proposed, based on the use of two subsets of distances: (i) the shortest distances from each substance less than a threshold; and (ii) all C-Hal...Hal-C distances less than the same threshold. As initial approximations for these thresholds for different Hal, the
Identifiants
pubmed: 37569289
pii: ijms241511911
doi: 10.3390/ijms241511911
pmc: PMC10419058
pii:
doi:
Substances chimiques
Halogens
0
Organometallic Compounds
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
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