Supramolecular Perspective of Coordination Effects on Fluorine Interactions
Само за регистроване кориснике
2021
Аутори
Petkovic-Benazzouz, Marija M.Rakic, Aleksandra A.
Trišović, Nemanja
Zaric, Bozidarka L.
Janjic, Goran
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C-H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C-H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C-6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C-H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhan...cement of stacking interactions, as well as in a significant enhancement of interactions involving the pi-system (F/pi - and C-H/pi interactions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms.
Извор:
Crystal Growth & Design, 2021, 21, 11, 6129-6142Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-200017)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200026 (Универзитет у Београду, Институт за хемију, технологију и металургију - ИХТМ) (RS-200026)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200135 (Универзитет у Београду, Технолошко-металуршки факултет) (RS-200135)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200146 (Универзитет у Београду, Факултет за физичку хемију) (RS-200146)
DOI: 10.1021/acs.cgd.1c00584
ISSN: 1528-7483
WoS: 000715841000014
Scopus: 2-s2.0-85117466245
Институција/група
Tehnološko-metalurški fakultetTY - JOUR AU - Petkovic-Benazzouz, Marija M. AU - Rakic, Aleksandra A. AU - Trišović, Nemanja AU - Zaric, Bozidarka L. AU - Janjic, Goran PY - 2021 UR - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4835 AB - Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C-H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C-H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C-6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C-H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhancement of stacking interactions, as well as in a significant enhancement of interactions involving the pi-system (F/pi - and C-H/pi interactions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms. T2 - Crystal Growth & Design T1 - Supramolecular Perspective of Coordination Effects on Fluorine Interactions EP - 6142 IS - 11 SP - 6129 VL - 21 DO - 10.1021/acs.cgd.1c00584 ER -
@article{ author = "Petkovic-Benazzouz, Marija M. and Rakic, Aleksandra A. and Trišović, Nemanja and Zaric, Bozidarka L. and Janjic, Goran", year = "2021", abstract = "Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C-H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C-H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C-6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C-H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhancement of stacking interactions, as well as in a significant enhancement of interactions involving the pi-system (F/pi - and C-H/pi interactions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms.", journal = "Crystal Growth & Design", title = "Supramolecular Perspective of Coordination Effects on Fluorine Interactions", pages = "6142-6129", number = "11", volume = "21", doi = "10.1021/acs.cgd.1c00584" }
Petkovic-Benazzouz, M. M., Rakic, A. A., Trišović, N., Zaric, B. L.,& Janjic, G.. (2021). Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth & Design, 21(11), 6129-6142. https://doi.org/10.1021/acs.cgd.1c00584
Petkovic-Benazzouz MM, Rakic AA, Trišović N, Zaric BL, Janjic G. Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth & Design. 2021;21(11):6129-6142. doi:10.1021/acs.cgd.1c00584 .
Petkovic-Benazzouz, Marija M., Rakic, Aleksandra A., Trišović, Nemanja, Zaric, Bozidarka L., Janjic, Goran, "Supramolecular Perspective of Coordination Effects on Fluorine Interactions" in Crystal Growth & Design, 21, no. 11 (2021):6129-6142, https://doi.org/10.1021/acs.cgd.1c00584 . .