Fluorination as a Driving Force in Crystal Structures
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The results of the crystallographic analysis in combination with quantum chemical calculations have
shown that fluorination of organic compounds causes an increase in the proton-donating ability and a
decrease in the proton-accepting capacity of the groups in their neighbourhood1
. The establishment of
F∙∙∙F interactions causes the electron density to shift towards the area of F∙∙∙F contact, thus creating a
new region with a higher negative potential and the more pronounced accepting ability. This new
region has a larger surface area and it is able to form simultaneous interactions with species from the
crystal environment. This compensates the reduction of the accepting capacity of the groups in the
neigbourhood of the interacting F atoms. Taking into account the formation of this new region, not
only the abundance of F∙∙∙F interactions in the crystal structures (the second largest group of
interactions), but also a large number of structures with F∙∙∙O interactions (third l...argest group of
interactions) can be explained. Only the C–H∙∙∙F interactions are more numerous than F∙∙∙F
interactions, indicating an increased affinity of fluorinated compounds for non-polar groups.
Ključne reči:
Fluorination / Fluorine∙∙∙Fluorine Interaction / Crystal StructuresIzvor:
Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020, 2020, 35-Izdavač:
- Commission on Quantum Crystallography of IUCr
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
Institucija/grupa
IHTMTY - CONF AU - Trišović, Nemanja AU - Jelić, Stefan AU - Popović, Dragan AU - Đorđević, Ivana AU - Milčić, Miloš AU - Janjić, Goran PY - 2020 UR - https://qcrom2020.cs-campus.fr/event/ UR - https://cer.ihtm.bg.ac.rs/handle/123456789/4032 AB - The results of the crystallographic analysis in combination with quantum chemical calculations have shown that fluorination of organic compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of the groups in their neighbourhood1 . The establishment of F∙∙∙F interactions causes the electron density to shift towards the area of F∙∙∙F contact, thus creating a new region with a higher negative potential and the more pronounced accepting ability. This new region has a larger surface area and it is able to form simultaneous interactions with species from the crystal environment. This compensates the reduction of the accepting capacity of the groups in the neigbourhood of the interacting F atoms. Taking into account the formation of this new region, not only the abundance of F∙∙∙F interactions in the crystal structures (the second largest group of interactions), but also a large number of structures with F∙∙∙O interactions (third largest group of interactions) can be explained. Only the C–H∙∙∙F interactions are more numerous than F∙∙∙F interactions, indicating an increased affinity of fluorinated compounds for non-polar groups. PB - Commission on Quantum Crystallography of IUCr C3 - Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020 T1 - Fluorination as a Driving Force in Crystal Structures SP - 35 UR - https://hdl.handle.net/21.15107/rcub_cer_4032 ER -
@conference{ author = "Trišović, Nemanja and Jelić, Stefan and Popović, Dragan and Đorđević, Ivana and Milčić, Miloš and Janjić, Goran", year = "2020", abstract = "The results of the crystallographic analysis in combination with quantum chemical calculations have shown that fluorination of organic compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of the groups in their neighbourhood1 . The establishment of F∙∙∙F interactions causes the electron density to shift towards the area of F∙∙∙F contact, thus creating a new region with a higher negative potential and the more pronounced accepting ability. This new region has a larger surface area and it is able to form simultaneous interactions with species from the crystal environment. This compensates the reduction of the accepting capacity of the groups in the neigbourhood of the interacting F atoms. Taking into account the formation of this new region, not only the abundance of F∙∙∙F interactions in the crystal structures (the second largest group of interactions), but also a large number of structures with F∙∙∙O interactions (third largest group of interactions) can be explained. Only the C–H∙∙∙F interactions are more numerous than F∙∙∙F interactions, indicating an increased affinity of fluorinated compounds for non-polar groups.", publisher = "Commission on Quantum Crystallography of IUCr", journal = "Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020", title = "Fluorination as a Driving Force in Crystal Structures", pages = "35", url = "https://hdl.handle.net/21.15107/rcub_cer_4032" }
Trišović, N., Jelić, S., Popović, D., Đorđević, I., Milčić, M.,& Janjić, G.. (2020). Fluorination as a Driving Force in Crystal Structures. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020 Commission on Quantum Crystallography of IUCr., 35. https://hdl.handle.net/21.15107/rcub_cer_4032
Trišović N, Jelić S, Popović D, Đorđević I, Milčić M, Janjić G. Fluorination as a Driving Force in Crystal Structures. in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020. 2020;:35. https://hdl.handle.net/21.15107/rcub_cer_4032 .
Trišović, Nemanja, Jelić, Stefan, Popović, Dragan, Đorđević, Ivana, Milčić, Miloš, Janjić, Goran, "Fluorination as a Driving Force in Crystal Structures" in Book of Abstracts - Quantum Crystallography Online Meeting 2020, QCrOM2020 (2020):35, https://hdl.handle.net/21.15107/rcub_cer_4032 .