TY  - 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 . .