کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1409710 | 1501829 | 2011 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, characterization, and computational study of N,Nâ²-bis (2â²,4â²-dihydroxyphenyl)-1.4-quinonediimine, a hydroxyl-capped three-ring quinonediimine with sterically hindered substituent on outer rings
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Density functional calculations were performed on N,Nâ²-bis (2â²,4â²-dihydroxyphenyl)-1.4-quinonediimine, a hydroxyl-terminated quinonediimine with an additional meta-hydroxyl substituent on each outer ring. Results of the calculations were compared to experimental properties of the herein synthesized compound. The calculated LUMO levels for isomers of the title compound range from â2.764 to â3.279Â eV. The calculated electron affinities range from 1.398 to 1.989Â eV. Both the LUMO levels and electron affinities are greatest in magnitude for the syn, anti isomer. The HOMO levels, on the other hand, range from â5.383Â eV (for the anti, anti isomer) to â5.541Â eV (syn, anti). The predicted electronic transitions for the molecule in ethanol solvent correspond closely to those seen at 580 and 254Â nm. The isomers vary widely in energy, leading to a marked preference for the syn, syn (outer) isomer - a direct result of the steric effect of the hydroxyl group at the 2â² position.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 985, Issues 2â3, 31 January 2011, Pages 299-306
Journal: Journal of Molecular Structure - Volume 985, Issues 2â3, 31 January 2011, Pages 299-306
نویسندگان
Lawrence T. Jr., Justine M. Pagillo,