In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory.
VASP
chemical bond strength
crystal engineering
dihalogen
generalized Badger’s rule
halogen bonding
local stretching force constant
local vibrational mode theory
molecular crystal
vibrational spectroscopy
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
30 Mar 2020
30 Mar 2020
Historique:
received:
14
02
2020
revised:
20
03
2020
accepted:
24
03
2020
entrez:
3
4
2020
pubmed:
3
4
2020
medline:
29
12
2020
Statut:
epublish
Résumé
Periodic local vibrational modes were calculated with the rev-vdW-DF2 density functional to quantify the intrinsic strength of the X-I⋯OA-type halogen bonding (X = I or Cl; OA: carbonyl, ether and
Identifiants
pubmed: 32235623
pii: molecules25071589
doi: 10.3390/molecules25071589
pmc: PMC7181175
pii:
doi:
Substances chimiques
Halogens
0
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : National Science Foundation
ID : CHE 1464906
Organisme : National Natural Science Foundation of China
ID : No. 21673175
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