کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395223 | 1505659 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic properties and dipole polarizability of thiophene and thiophenol derivatives via density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
In this work, some aromatic sulfur-containing compounds in 4 categories have been studied. Theoretical calculations were performed at B3LYP/6-31Â +Â G(3d,3p) level of theory using Gaussian 98. The average polarizability was determined experimentally by using the refractometric technique and Lorentz-Lorentz equation and was comparable with the theoretical result. The highest polarizability and the most reactivity are related to phenyl-substitution molecules because of resonance. Comparison between theoretical and experimental polarizabilities in categories 1 and 2 shows that the scaling factors are 1.5 and 1 respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 966, Issues 1â3, June 2011, Pages 20-25
Journal: Computational and Theoretical Chemistry - Volume 966, Issues 1â3, June 2011, Pages 20-25
نویسندگان
M. Oftadeh, S. Naseh, M. Hamadanian,