کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5408091 | 1506531 | 2017 | 44 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Solvatochromic analysis and DFT computational study of an azomaleimide derivative
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Solvatochromic analysis and DFT computational study of an azomaleimide derivative Solvatochromic analysis and DFT computational study of an azomaleimide derivative](/preview/png/5408091.png)
چکیده انگلیسی
Solvatochromic behavior of (E)-4-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-N-(4-(phenyldiazenyl)phenyl) benzamide (MIAz) was investigated using electronic absorption spectra in solvents with different polarities. The electronic structure of MIAz has been detailed by DFT method at B3LYP/6-311Â ++G(d,p) level of theory. The changes in the electronic absorption band positions as a function of the solvent polarity were discussed using different solvent parameters such as Kamlet-Taft, Lippert-Mataga methods, four-parameter Catalan and Laurence polarity scales. The theoretical electronic absorption spectra of MIAz were computed by time-dependent density functional theory at B3LYP/6-311Â ++G(d,p) level. The computed absorption spectral data of MIAz are in good agreement with the experimental results. The HOMO-LUMO energy gap, molecular electrostatic potential and solvent accessible surface for MIAz were also performed at 6-311Â ++G(d,p) level of theory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 240, August 2017, Pages 476-485
Journal: Journal of Molecular Liquids - Volume 240, August 2017, Pages 476-485
نویسندگان
Anton Airinei, Dragos Lucian Isac, Mihaela Homocianu, Corneliu Cojocaru, Camelia Hulubei,