کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1402039 1501732 2015 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Spectroscopic and quantum chemical correlation for structural evaluation, chemical reactivity and non-linear optical property investigation of two chalcone having pyrrole moiety: A comparative study
ترجمه فارسی عنوان
همبستگی شیمیایی طیفی و کوانتومی برای ارزیابی ساختاری، واکنش شیمیایی و بررسی ویژگی های نوری غیر خطی دو کلکون دارای بخش پریرول: یک مطالعه مقایسه ای
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
چکیده انگلیسی


• The computational calculations have been performed using DFT methods.
• FT-IR spectra of the studied compounds were recorded and compared with the theoretical results.
• Experimental and calculated 1H NMR chemical shifts have been compared with theoretical results.
• Chemical reactivity has been explained with the aid of global and local electronic descriptors.

As part of study of pyrrole–chalcone, ethyl 4-[3-(4-chloro-phenyl)-acryloyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (ECADPC) and ethyl 3,5-dimethyl-4-[3-(3-nitro-phenyl)-acryloyl]-1H-pyrrole-2-carboxylate (EDNAPC) have been synthesized by Claisen–Schmidt condensation using chloro- and nitro- substituted aromatic aldehyde and ethyl 3,5-dimetyl-4-acetyl-1H-pyrrole-2-carboxylate. The products were characterized by 1H NMR, UV–Visible, FT-IR spectroscopic methods and Quantum chemical calculations. Conformational analysis, normal mode frequencies and corresponding vibrational assignments based on potential energy distribution study revealed that ECADPC and EDNAPC exist in dimer form in solid state. ‘Quantum theory of Atoms in molecules’ (QTAIM) analysis has been performed to know the strength of intra- and intermolecular interactions. The UV–Visible spectra study reveals that the compounds are almost transparent in the visible region. Angular distribution of the probability density for population conformational analysis of ECADPC and EDNAPC are determined by analysis of the potential energy surface (PES). The calculated static first hyperpolarizability (β0) value for monomers of ECADPC and EDNAPC are 17.078 × 10−30 and 2.344 × 10−30 esu respectively, infers ECADPC to be more suitable for non-linear optical (NLO) response than EDNAPC. The electronic descriptors analysis predicts the nature of local reactive sites within the molecule.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1085, 5 April 2015, Pages 258–267
نویسندگان
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