کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5142372 | 1496025 | 2017 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Synthesis, characterization and density functional theory investigations of the N,N-diacylaniline derivatives
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Different N,N-diacylaniline derivatives such as N-acetyl-N-(2-methoxyphenyl)acetamide, N-acetyl-N-(2-Methoxy-phenyl)-4-nitrobenzamide, N-(4-nitrobenzamide)-N-(2-Methoxy-phenyl)-4-bromobenzamide, N-Acetyl-4-nitro-N-o-tolyl-benzamide, N-Acetyl-N-o-tolyl-acetamide, and 2-Chloro-N-(2-chloro-acetyl)-N-o-tolyl-acetamide have been synthesized and characterized by FTIR and NMR techniques. The ground state geometries have been optimized by using density functional theory (DFT) at B3LYP/6-31Gâ level. The frequencies have been computed at the same level of theory. To shed light on the rotational barrier, the electron correlation has been taken into account. The steric effect of o-substituents twists the aromatic ring out of planarity with the imide moieties, creating an axis of chirality. The introduction of different substituents on the benzene ring causes some changes in the ring C-C bond distances. The observed vibrational assignments and analysis of DAA (2f) have been discussed in terms of fundamental bands.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Arabian Journal of Chemistry - Volume 10, Supplement 2, May 2017, Pages S1847-S1854
Journal: Arabian Journal of Chemistry - Volume 10, Supplement 2, May 2017, Pages S1847-S1854
نویسندگان
Abdullah G. Al-Sehemi, Reem Saied A.A. Al-Amri, Ahmad Irfan,