Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes
Само за регистроване кориснике
2023
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.
Кључне речи:
Cubane / DFT calculations / Fluorocubanes / Map of electrostatic potentialsИзвор:
Chemical Physics Letters, 2023, 823, 140509-Издавач:
- Elsevier
Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200168 (Универзитет у Београду, Хемијски факултет) (RS-MESTD-inst-2020-200168)
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200288 (Иновациони центар Хемијског факултета у Београду доо) (RS-MESTD-inst-2020-200288)
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Živković, Jelena M. AU - Zarić, Snežana D. PY - 2023 UR - http://cherry.chem.bg.ac.rs/handle/123456789/6251 AB - The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes. PB - Elsevier T2 - Chemical Physics Letters T1 - Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes VL - 823 SP - 140509 DO - 10.1016/j.cplett.2023.140509 ER -
@article{ author = "Živković, Jelena M. and Zarić, Snežana D.", year = "2023", abstract = "The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the electrostatic potential of fluorinated cubanes show regions, in the cores of the molecules, with significant positive potential (34.5 to 45.5 kcal/mol), which is in accordance with experimentally observed electron accepting abilities of the fluorinated cubanes. The increasing number of fluorine on the cubane increases positive potentials in the core of the molecule. Maps of electrostatic potentials can also explain structural motifs in crystals of fluorinated cubanes.", publisher = "Elsevier", journal = "Chemical Physics Letters", title = "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes", volume = "823", pages = "140509", doi = "10.1016/j.cplett.2023.140509" }
Živković, J. M.,& Zarić, S. D.. (2023). Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters Elsevier., 823, 140509. https://doi.org/10.1016/j.cplett.2023.140509
Živković JM, Zarić SD. Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes. in Chemical Physics Letters. 2023;823:140509. doi:10.1016/j.cplett.2023.140509 .
Živković, Jelena M., Zarić, Snežana D., "Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes" in Chemical Physics Letters, 823 (2023):140509, https://doi.org/10.1016/j.cplett.2023.140509 . .