Supramolecular Perspective of Coordination Effects on Fluorine Interactions
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2021
Authors
Petković-Benazzouz, Marija M.Rakić, Aleksandra
Trišović, Nemanja
Zarić, Božidarka
Janjić, Goran
Article (Published version)
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Show full item recordAbstract
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 C6-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 enhanc...ement of stacking interactions, as well as in a significant enhancement of interactions involving the π-system (F/π and C–H/π 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.
Keywords:
Crystal structure / Fluorine / interaction energies / noncovalent interactions / coordinationSource:
Crystal Growth and Design, 2021, 21, 11, 6129-Publisher:
- American Chemical Society (ACS)
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-MESTD-inst-2020-200026)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200017 (University of Belgrade, Institute of Nuclear Sciences 'Vinča', Belgrade-Vinča) (RS-MESTD-inst-2020-200017)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200135 (University of Belgrade, Faculty of Technology and Metallurgy) (RS-MESTD-inst-2020-200135)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200146 (University of Belgrade, Faculty of Physical Chemistry) (RS-MESTD-inst-2020-200146)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200162 (University of Belgrade, Faculty of Physics) (RS-MESTD-inst-2020-200162)
DOI: 10.1021/acs.cgd.1c00584
ISSN: 1528-7483
WoS: 000715841000014
Scopus: 2-s2.0-85117466245
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IHTMTY - JOUR AU - Petković-Benazzouz, Marija M. AU - Rakić, Aleksandra AU - Trišović, Nemanja AU - Zarić, Božidarka AU - Janjić, Goran PY - 2021 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/7120 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 C6-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 π-system (F/π and C–H/π 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. PB - American Chemical Society (ACS) T2 - Crystal Growth and Design T1 - Supramolecular Perspective of Coordination Effects on Fluorine Interactions VL - 21 VL - 6142 IS - 11 SP - 6129 DO - 10.1021/acs.cgd.1c00584 ER -
@article{ author = "Petković-Benazzouz, Marija M. and Rakić, Aleksandra and Trišović, Nemanja and Zarić, Božidarka and Janjić, 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 C6-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 π-system (F/π and C–H/π 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.", publisher = "American Chemical Society (ACS)", journal = "Crystal Growth and Design", title = "Supramolecular Perspective of Coordination Effects on Fluorine Interactions", volume = "21, 6142", number = "11", pages = "6129", doi = "10.1021/acs.cgd.1c00584" }
Petković-Benazzouz, M. M., Rakić, A., Trišović, N., Zarić, B.,& Janjić, G.. (2021). Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design American Chemical Society (ACS)., 21(11), 6129. https://doi.org/10.1021/acs.cgd.1c00584
Petković-Benazzouz MM, Rakić A, Trišović N, Zarić B, Janjić G. Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design. 2021;21(11):6129. doi:10.1021/acs.cgd.1c00584 .
Petković-Benazzouz, Marija M., Rakić, Aleksandra, Trišović, Nemanja, Zarić, Božidarka, Janjić, Goran, "Supramolecular Perspective of Coordination Effects on Fluorine Interactions" in Crystal Growth and Design, 21, no. 11 (2021):6129, https://doi.org/10.1021/acs.cgd.1c00584 . .