New Theoretical Insight into Fluorination and Fluorine-Fluorine Interactions as a Driving Force in Crystal Structures
Само за регистроване кориснике
2020
Аутори
Janjic, Goran V.
Jelić, Stefan

Trisović, Nemanja
Popović, Dragan M.

Đorđević, Ivana S.

Milcic, Milos. K.
Чланак у часопису (Објављена верзија)

Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
fluorine / proton / crystal structures / interactions / compounds / vicinity / New Region / Accepting CapacityИзвор:
Crystal Growth & Design, 2020, 20, 5, 2943-2951Издавач:
- Amer Chemical Soc, Washington
Финансирање / пројекти:
- Моделирање и нумеричке симулације сложених вишечестичних система (RS-171017)
- Истраживања интеракција ензима са токсичним и фармаколошки активним молекулима (RS-172023)
- Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (RS-172035)
DOI: 10.1021/acs.cgd.9b01565
ISSN: 1528-7483
WoS: 000535174000017
Scopus: 2-s2.0-85085149156
Институција/група
Institut za multidisciplinarna istraživanjaTY - 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 . .