Cyclic pi Electron De localization in Fluoroborazines
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2013
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
How does the most electronegative atom, fluorine, affect cyclic pi electron delocalization (aromaticity) of an inorganic counterpart of benzene, borazine? Previous studies have shown that N-fluorination decreases the aromatic character, whereas conclusions about the effect of B-fluorination oppose each other (I. Phys. Chem. A 1997, 101, 9410 and J. Mol. Struct.: THEOCHEM 2005, 715, 91). The aim of this study is to resolve this discrepancy and also to evaluate a degree of cyclic pi electron delocalization in all possible polyfluoroborazines. This was done by employing four aromaticity indices, HOMA, NICS, ECRE, and PDI. NICS, ECRE, and PDI gave a satisfactory description of aromaticity of the studied molecules. It was found that N-monofluoroborazine, N-difluoroborazine, and N-trifluoroborazine are the only fluorinated derivatives that exhibit a higher degree of aromaticity compared to borazine. This result opposes the previous ones regarding the influence of N-fluorination.
Izvor:
Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th, 2013, 117, 45, 11540-11547Izdavač:
- Amer Chemical Soc, Washington
Finansiranje / projekti:
- Eksperimentalna i teorijska proučavanja reaktivnosti i biološka aktivnost stereodefinisanih tiazolidina i sintetičkih analoga (RS-MESTD-Basic Research (BR or ON)-172020)
Napomena:
- Supplementary material: http://cherry.chem.bg.ac.rs/handle/123456789/3480
DOI: 10.1021/jp407454x
ISSN: 1089-5639
PubMed: 24144357
WoS: 000327111400017
Scopus: 2-s2.0-84887884068
Kolekcije
Institucija/grupa
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Baranac-Stojanović, Marija PY - 2013 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1442 AB - How does the most electronegative atom, fluorine, affect cyclic pi electron delocalization (aromaticity) of an inorganic counterpart of benzene, borazine? Previous studies have shown that N-fluorination decreases the aromatic character, whereas conclusions about the effect of B-fluorination oppose each other (I. Phys. Chem. A 1997, 101, 9410 and J. Mol. Struct.: THEOCHEM 2005, 715, 91). The aim of this study is to resolve this discrepancy and also to evaluate a degree of cyclic pi electron delocalization in all possible polyfluoroborazines. This was done by employing four aromaticity indices, HOMA, NICS, ECRE, and PDI. NICS, ECRE, and PDI gave a satisfactory description of aromaticity of the studied molecules. It was found that N-monofluoroborazine, N-difluoroborazine, and N-trifluoroborazine are the only fluorinated derivatives that exhibit a higher degree of aromaticity compared to borazine. This result opposes the previous ones regarding the influence of N-fluorination. PB - Amer Chemical Soc, Washington T2 - Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th T1 - Cyclic pi Electron De localization in Fluoroborazines VL - 117 IS - 45 SP - 11540 EP - 11547 DO - 10.1021/jp407454x ER -
@article{ author = "Baranac-Stojanović, Marija", year = "2013", abstract = "How does the most electronegative atom, fluorine, affect cyclic pi electron delocalization (aromaticity) of an inorganic counterpart of benzene, borazine? Previous studies have shown that N-fluorination decreases the aromatic character, whereas conclusions about the effect of B-fluorination oppose each other (I. Phys. Chem. A 1997, 101, 9410 and J. Mol. Struct.: THEOCHEM 2005, 715, 91). The aim of this study is to resolve this discrepancy and also to evaluate a degree of cyclic pi electron delocalization in all possible polyfluoroborazines. This was done by employing four aromaticity indices, HOMA, NICS, ECRE, and PDI. NICS, ECRE, and PDI gave a satisfactory description of aromaticity of the studied molecules. It was found that N-monofluoroborazine, N-difluoroborazine, and N-trifluoroborazine are the only fluorinated derivatives that exhibit a higher degree of aromaticity compared to borazine. This result opposes the previous ones regarding the influence of N-fluorination.", publisher = "Amer Chemical Soc, Washington", journal = "Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th", title = "Cyclic pi Electron De localization in Fluoroborazines", volume = "117", number = "45", pages = "11540-11547", doi = "10.1021/jp407454x" }
Baranac-Stojanović, M.. (2013). Cyclic pi Electron De localization in Fluoroborazines. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th Amer Chemical Soc, Washington., 117(45), 11540-11547. https://doi.org/10.1021/jp407454x
Baranac-Stojanović M. Cyclic pi Electron De localization in Fluoroborazines. in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th. 2013;117(45):11540-11547. doi:10.1021/jp407454x .
Baranac-Stojanović, Marija, "Cyclic pi Electron De localization in Fluoroborazines" in Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th, 117, no. 45 (2013):11540-11547, https://doi.org/10.1021/jp407454x . .