Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine
Само за регистроване кориснике
2012
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.
Кључне речи:
anisotropic effects / aromaticity / B,N heterocycles / density functional calculations / NMR spectroscopyИзвор:
Chemphyschem, 2012, 13, 17, 3803-3811Издавач:
- Wiley-V C H Verlag Gmbh, Weinheim
Финансирање / пројекти:
- Експериментална и теоријска проучавања реактивности и биолошка активност стереодефинисаних тиазолидина и синтетичких аналога (RS-MESTD-Basic Research (BR or ON)-172020)
- Deutscher Akademischer Austauschdienst (DAAD) [504 252 70]
DOI: 10.1002/cphc.201200732
ISSN: 1439-4235
PubMed: 23109022
WoS: 000312038200010
Scopus: 2-s2.0-84870537418
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Baranac-Stojanović, Marija AU - Koch, Andreas AU - Kleinpeter, Erich PY - 2012 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1557 AB - On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity. PB - Wiley-V C H Verlag Gmbh, Weinheim T2 - Chemphyschem T1 - Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine VL - 13 IS - 17 SP - 3803 EP - 3811 DO - 10.1002/cphc.201200732 ER -
@article{ author = "Baranac-Stojanović, Marija and Koch, Andreas and Kleinpeter, Erich", year = "2012", abstract = "On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.", publisher = "Wiley-V C H Verlag Gmbh, Weinheim", journal = "Chemphyschem", title = "Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine", volume = "13", number = "17", pages = "3803-3811", doi = "10.1002/cphc.201200732" }
Baranac-Stojanović, M., Koch, A.,& Kleinpeter, E.. (2012). Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine. in Chemphyschem Wiley-V C H Verlag Gmbh, Weinheim., 13(17), 3803-3811. https://doi.org/10.1002/cphc.201200732
Baranac-Stojanović M, Koch A, Kleinpeter E. Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine. in Chemphyschem. 2012;13(17):3803-3811. doi:10.1002/cphc.201200732 .
Baranac-Stojanović, Marija, Koch, Andreas, Kleinpeter, Erich, "Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine" in Chemphyschem, 13, no. 17 (2012):3803-3811, https://doi.org/10.1002/cphc.201200732 . .