Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity
Само за регистроване кориснике
2011
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Through-space NMR shieldings (TSNMRSs) of a series of 2-alkylidenethiazolines subjected to push-pull activity have been calculated by the GIAO method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs). The ICSSs were applied to quantify and visualize the degree of aromaticity of the studied compounds, which has been shown to be in excellent correlation with the push-pull behavior, quantified by the quotient (pi*/pi) method. Dissection of the absolute magnetic shielding values into individual contributions of bonds and lone pairs by the natural chemical shielding-natural bond orbital (NCS-NBO) analysis has revealed unexpected details.
Извор:
Journal of Organic Chemistry, 2011, 76, 10, 3861-3871Издавач:
- Amer Chemical Soc, Washington
Финансирање / пројекти:
- Deutscher Akademischer Austauschdienst (DAAD) [504 252 70]
- Ministry of Science of the Republic of Serbia
DOI: 10.1021/jo200294f
ISSN: 0022-3263
PubMed: 21463000
WoS: 000290465700028
Scopus: 2-s2.0-79956151005
Колекције
Институција/група
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Baranac-Stojanović, Marija AU - Keinpeter, Erich PY - 2011 UR - https://cherry.chem.bg.ac.rs/handle/123456789/1338 AB - Through-space NMR shieldings (TSNMRSs) of a series of 2-alkylidenethiazolines subjected to push-pull activity have been calculated by the GIAO method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs). The ICSSs were applied to quantify and visualize the degree of aromaticity of the studied compounds, which has been shown to be in excellent correlation with the push-pull behavior, quantified by the quotient (pi*/pi) method. Dissection of the absolute magnetic shielding values into individual contributions of bonds and lone pairs by the natural chemical shielding-natural bond orbital (NCS-NBO) analysis has revealed unexpected details. PB - Amer Chemical Soc, Washington T2 - Journal of Organic Chemistry T1 - Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity VL - 76 IS - 10 SP - 3861 EP - 3871 DO - 10.1021/jo200294f ER -
@article{ author = "Baranac-Stojanović, Marija and Keinpeter, Erich", year = "2011", abstract = "Through-space NMR shieldings (TSNMRSs) of a series of 2-alkylidenethiazolines subjected to push-pull activity have been calculated by the GIAO method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs). The ICSSs were applied to quantify and visualize the degree of aromaticity of the studied compounds, which has been shown to be in excellent correlation with the push-pull behavior, quantified by the quotient (pi*/pi) method. Dissection of the absolute magnetic shielding values into individual contributions of bonds and lone pairs by the natural chemical shielding-natural bond orbital (NCS-NBO) analysis has revealed unexpected details.", publisher = "Amer Chemical Soc, Washington", journal = "Journal of Organic Chemistry", title = "Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity", volume = "76", number = "10", pages = "3861-3871", doi = "10.1021/jo200294f" }
Baranac-Stojanović, M.,& Keinpeter, E.. (2011). Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity. in Journal of Organic Chemistry Amer Chemical Soc, Washington., 76(10), 3861-3871. https://doi.org/10.1021/jo200294f
Baranac-Stojanović M, Keinpeter E. Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity. in Journal of Organic Chemistry. 2011;76(10):3861-3871. doi:10.1021/jo200294f .
Baranac-Stojanović, Marija, Keinpeter, Erich, "Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity" in Journal of Organic Chemistry, 76, no. 10 (2011):3861-3871, https://doi.org/10.1021/jo200294f . .