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New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures

Authorized Users Only
2020
Authors
Janjic, Goran V.
Jelić, Stefan
Trisović, Nemanja
Popović, Dragan M.
Đorđević, Ivana S.
Milcic, Milos. K.
Article (Published version)
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Abstract
Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F center dot center dot center dot F interactions is followed by the shift of the electron density in the area of F center dot center dot center dot F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F center dot center dot center dot F interactions in crystal structures, but also a large number of structures with F center dot center dot center dot O interactions. Only C-H center dot center dot center dot F interactions are more numerous than F center dot center dot ...center dot F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.

Keywords:
fluorine / proton / crystal structures / interactions / compounds / vicinity / New Region / Accepting Capacity
Source:
Crystal Growth & Design, 2020, 20, 5, 2943-2951
Publisher:
  • Amer Chemical Soc, Washington
Funding / projects:
  • Modeling and Numerical Simulations of Complex Many-Body Systems (RS-171017)
  • Studies of enzyme interactions with toxic and pharmacologically active molecules (RS-172023)
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)

DOI: 10.1021/acs.cgd.9b01565

ISSN: 1528-7483

WoS: 000535174000017

Scopus: 2-s2.0-85085149156
[ Google Scholar ]
12
9
URI
http://rimsi.imsi.bg.ac.rs/handle/123456789/1357
Collections
  • Radovi istraživača / Researchers’ publications
Institution/Community
Institut za multidisciplinarna istraživanja
TY  - JOUR
AU  - Janjic, Goran V.
AU  - Jelić, Stefan
AU  - Trisović, Nemanja
AU  - Popović, Dragan M.
AU  - Đorđević, Ivana S.
AU  - Milcic, Milos. K.
PY  - 2020
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1357
AB  - Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F center dot center dot center dot F interactions is followed by the shift of the electron density in the area of F center dot center dot center dot F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F center dot center dot center dot F interactions in crystal structures, but also a large number of structures with F center dot center dot center dot O interactions. Only C-H center dot center dot center dot F interactions are more numerous than F center dot center dot center dot F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.
PB  - Amer Chemical Soc, Washington
T2  - Crystal Growth & Design
T1  - New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures
EP  - 2951
IS  - 5
SP  - 2943
VL  - 20
DO  - 10.1021/acs.cgd.9b01565
ER  - 
@article{
author = "Janjic, Goran V. and Jelić, Stefan and Trisović, Nemanja and Popović, Dragan M. and Đorđević, Ivana S. and Milcic, Milos. K.",
year = "2020",
abstract = "Fluorination of compounds causes an increase in the proton-donating ability and a decrease in the proton-accepting capacity of groups in their vicinity. The formation of F center dot center dot center dot F interactions is followed by the shift of the electron density in the area of F center dot center dot center dot F contact, which creates a new region with a larger surface area, a higher negative potential, and, hence, a more pronounced accepting ability. The new region also has a greater ability to form multiple (simultaneous) interactions with species from the environment, thus compensating for the reduction of the accepting capacity of the groups in the vicinity. This phenomenon explains not only the abundance of F center dot center dot center dot F interactions in crystal structures, but also a large number of structures with F center dot center dot center dot O interactions. Only C-H center dot center dot center dot F interactions are more numerous than F center dot center dot center dot F interactions in crystal structures, which indicates a high affinity of fluorinated compounds for nonpolar groups.",
publisher = "Amer Chemical Soc, Washington",
journal = "Crystal Growth & Design",
title = "New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures",
pages = "2951-2943",
number = "5",
volume = "20",
doi = "10.1021/acs.cgd.9b01565"
}
Janjic, G. V., Jelić, S., Trisović, N., Popović, D. M., Đorđević, I. S.,& Milcic, Milos. K.. (2020). New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth & Design
Amer Chemical Soc, Washington., 20(5), 2943-2951.
https://doi.org/10.1021/acs.cgd.9b01565
Janjic GV, Jelić S, Trisović N, Popović DM, Đorđević IS, Milcic MK. New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures. in Crystal Growth & Design. 2020;20(5):2943-2951.
doi:10.1021/acs.cgd.9b01565 .
Janjic, Goran V., Jelić, Stefan, Trisović, Nemanja, Popović, Dragan M., Đorđević, Ivana S., Milcic, Milos. K., "New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures" in Crystal Growth & Design, 20, no. 5 (2020):2943-2951,
https://doi.org/10.1021/acs.cgd.9b01565 . .

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