کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6669786 | 1427285 | 2018 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Excited state aromatization assisted push-pull abilities of two unsaturated oxazolone derivatives
ترجمه فارسی عنوان
آروماتیزه حالت ایده آل با کمک دو توانایی کشش دو مشتق شده از اگزازولون های غیر اشباع کمک می کند
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
چکیده انگلیسی
Molecular structures of two unsaturated oxazolone derivatives involving furan rings, which are decorated with p-tolyl (FurM) and 4-nitro phenyl (FurN), were investigated by X-ray crystallography and quantum chemical calculations. Their ground and excited states were examined by DFT and TD-DFT computations with the aid of topological electron density studies, NBO and Charge Decomposition Analysis. Both compounds have push-pull (D-Ï-A) framework using oxazolone ring as Ï-linker. Depending on the transitions from the ground to excited states, intramolecular charge transfer (ICT) in both compounds results in aromatization of oxazolones. Push-pull ability of FurN has more pronounced than that of FurM. The use of furan instead of almost fully aromatic benzenoid ring reduces HOMOâLUMO band gap due to relatively low aromaticity level of furan. Introduction of nitro substituent leads to a further reduction in HOMOâLUMO gap. In addition, electronic redistribution in the excited state results in aromatization of oxazolone moieties without elongation of carbonyl bonds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Saudi Chemical Society - Volume 22, Issue 5, July 2018, Pages 519-526
Journal: Journal of Saudi Chemical Society - Volume 22, Issue 5, July 2018, Pages 519-526
نویسندگان
Hasan Karabıyık, Gülsiye Ãztürk Ãrüt, Resul Sevinçek,