کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1232682 1495230 2015 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Novel olefinic-centered macroacyclic compounds involving tetrasubstituted 4-hydroxybenzoic acid fragments: Synthesis, structural characterization and comparison of experimental and computational results
ترجمه فارسی عنوان
ترکیبات کلرید سیکلریک آلومینیوم مرکزی شامل ترکیبات اسید 4-هیدروکسی بنزوئیک ترتیب شده: سنتز، مشخصات ساختاری و مقایسه نتایج آزمایشگاهی و محاسباتی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
چکیده انگلیسی


• Novel tetra paraben derivatives were synthesized.
• The synthesized compounds were characterized by different spectroscopic techniques.
• The crystal and molecular structure of compound 6b was investigated.
• The electronic transitions of compound 6b were calculated using the TD-DFT method.

Dialkyl 4,4′-(2-(1,3-bis(4-(alkoxycarbonyl)phenoxy)propan-2-ylidene)propane-1,3-diyl)bis (oxy)dibenzoate 6a,b were synthesized through the reaction of ethene-1,1,2,2,-tetra-yl-tetra methylene tetra bromide 1 with methyl 4-hydroxy benzoate or ethyl 4-hydroxy benzoate 2a,b. In addition, compounds 6a,b were obtained by using the esterification reaction from the reaction compound 5 with methyl and ethyl alcohol in high yields. Compound 4 was synthesized from the reaction of ethene-1,1,2,2,-tetra-yl-tetra methylene tetra bromide 1 with 4-hydroxy benzonitrile 3. The structures of the novel synthesized compounds were confirmed by IR, 1H NMR, 13C NMR, COSY, elemental analysis, and mass spectral data. Compound 6b, C42H44O12, was also characterized with additional analysis such as UV–vis, and X-ray spectral techniques. The electronic structure of compound 6b was studied by DFT level 6-31G∗(d,p) using X-ray crystallographic data. The results obtained from this study are consistent with the X-ray data. In order to understand the electronic transitions of the compound 6b, time dependent density functional theory (TD-DFT) calculations were carried out. TD-DFT studies showed that the low-energy excitations are consistent with the experimental results.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 139, 15 March 2015, Pages 68–74
نویسندگان
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