کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1410454 | 1501869 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Geometry and absorption of diketo-pyrrolo-pyrrole isomers and their π-isoelectronic furo-furanone analogues
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The relation between geometry and absorption spectra of diketo-pyrrolo-pyrrole isomers and their π-isoelectronic furo-furanone analogues was studied both experimentally and theoretically. The DFT computed geometries reasonably agree with the published X-ray results. An efficient coupling of phenyl groups with diketo-pyrrolo-pyrrole and furo-furanone central unit was found for P.R. 255 and its O-analogue, while much weaker coupling occurs in pulvinic dilactone and its N-analogue. The ability of PCM TD DFT to predict the absorption maxima in DMSO is discussed with respect to underestimation of the charge-transfer character of the compounds and overestimation of conjugation effect.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 919, Issues 1–3, 17 February 2009, Pages 239–245
Journal: Journal of Molecular Structure - Volume 919, Issues 1–3, 17 February 2009, Pages 239–245
نویسندگان
Stanislav Luňák Jr., Jan Vyňuchal, Radim Hrdina,