کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7810630 | 1501766 | 2013 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The vibrational studies and theoretical investigation of structure, electronic and non-linear optical properties of Sudan III [1-{[4-(phenylazo) phenyl]azo}-2-naphthalenol]
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: The vibrational studies and theoretical investigation of structure, electronic and non-linear optical properties of Sudan III [1-{[4-(phenylazo) phenyl]azo}-2-naphthalenol] The vibrational studies and theoretical investigation of structure, electronic and non-linear optical properties of Sudan III [1-{[4-(phenylazo) phenyl]azo}-2-naphthalenol]](/preview/png/7810630.png)
چکیده انگلیسی
Sudan III [1-{[4-(phenylazo) phenyl]azo}-2-naphthalenol] is non-ionic fat-soluable dye used as an additive in gasoline, oils and plastics. The molecular structure, molecular electrostatic potential, NBO analysis, linear and non-linear optical properties of Sudan III have been investigated using density functional theory (DFT) calculation with 6-311G(d,p) basis set. To investigate the tautomeric stability, optimization calculations at B3LYP/6-311G(d,p) level were performed for the azo (OH) and hydrazo (NH) forms of the title compound. The calculated first-order hyperpolarizability value is comparable with the reported values and attractive object for future studies of non-linear optics. FT-IR (4000-400Â cmâ1) and FT-Raman (3500-50Â cmâ1) spectra of Sudan III have been recorded. The vibrational frequencies determined experimentally are compared with those obtained theoretically and a vibrational assignment and analysis of the fundamental modes of the compound is performed. The scaled frequencies resulted in good agreement with the observed spectral patterns.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1048, 24 September 2013, Pages 185-195
Journal: Journal of Molecular Structure - Volume 1048, 24 September 2013, Pages 185-195
نویسندگان
Aslı Esme, Seda Gunesdogdu Sagdinc,