کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5161024 | 1501670 | 2017 | 31 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, characterization and theoretical study in gaseous and solid phases of the imine 4-Acetyl-N-(4-methoxybenzylidene)aniline
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Synthesis, characterization and theoretical study in gaseous and solid phases of the imine 4-Acetyl-N-(4-methoxybenzylidene)aniline Synthesis, characterization and theoretical study in gaseous and solid phases of the imine 4-Acetyl-N-(4-methoxybenzylidene)aniline](/preview/png/5161024.png)
چکیده انگلیسی
In the present paper we describe the synthesis and characterization of the Schiff's base or imine 4-Acetyl-N-(4-methoxybenzylidene)aniline (1), which provided experimental support for the theoretical calculations. The imine was characterized by infrared spectroscopy and single crystal XRD techniques. The computational studies were performed using the density functional theory (DFT) for the gaseous and solid phases. As similar compounds already shown biological activity, the pharmacokinetic properties of (1) were evaluated. Our results shown that (1), in its gaseous form, it is electronically stable and has pharmacological drug like properties. Due to its structural similarity with commercial drugs, it is a promise candidate to act as a nonsteroidal anti-inflammatory and to treat dementia, sleep disorders, alcohol dependence, and psychosis. From the solid state calculations we obtain that (1) is a low gap semiconductor and can act as an absorber for electromagnetic radiations with energy greater that â¼0.9eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1147, 5 November 2017, Pages 300-309
Journal: Journal of Molecular Structure - Volume 1147, 5 November 2017, Pages 300-309
نویسندگان
J.F.N. Batista, J.W. Jr., A.C. Doriguetto, C. Torres, E.T. de Almeida, I. Camps,