Suzuki交叉偶联反应制备N-(4-溴苯基)-1-(3-溴噻吩-2-基)甲亚胺衍生物:表征及DFT研究。

Q1 Chemistry

Chemistry Central Journal Pub Date : 2018-07-17 DOI:10.1186/s13065-018-0451-0

Komal Rizwan, Nasir Rasool, Ravya Rehman, Tariq Mahmood, Khurshid Ayub, Tahir Rasheed, Gulraiz Ahmad, Ayesha Malik, Shakeel Ahmad Khan, Muhammad Nadeem Akhtar, Noorjahan Banu Alitheen, Muhammad Nazirul Mubin Aziz

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引用次数: 18

摘要

以N-(4-溴苯基)-1-(3-溴噻吩-2-基)甲亚胺与各种芳基硼酸为原料，经Suzuki交叉偶联合成了多种亚胺衍生物，产率为58 ~ 72%。广泛的供电子和吸电子官能团在反应条件下具有良好的耐受性。为了探究其结构性质，对所有合成分子(3a-3i)进行了密度泛函理论(DFT)研究。采用B3LYP/6-31G(d,p)方法进行概念DFT反应性描述符和分子静电势分析，探索所有衍生物(3a-3i)的反应性和反应位点。

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Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies.

A variety of imine derivatives have been synthesized via Suzuki cross coupling of N-(4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine with various arylboronic acids in moderate to good yields (58-72%). A wide range of electron donating and withdrawing functional groups were well tolerated in reaction conditions. To explore the structural properties, Density functional theory (DFT) investigations on all synthesized molecules (3a-3i) were performed. Conceptual DFT reactivity descriptors and molecular electrostatic potential analyses were performed by using B3LYP/6-31G(d,p) method to explore the reactivity and reacting sites of all derivatives (3a-3i).

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来源期刊

Chemistry Central Journal 化学-化学综合

CiteScore

4.40

自引率

0.00%

发文量

审稿时长

3.5 months

期刊介绍： BMC Chemistry is an open access, peer reviewed journal that considers all articles in the broad field of chemistry, including research on fundamental concepts, new developments and the application of chemical sciences to broad range of research fields, industry, and other disciplines. It provides an inclusive platform for the dissemination and discussion of chemistry to aid the advancement of all areas of research. Sections: -Analytical Chemistry -Organic Chemistry -Environmental and Energy Chemistry -Agricultural and Food Chemistry -Inorganic Chemistry -Medicinal Chemistry -Physical Chemistry -Materials and Macromolecular Chemistry -Green and Sustainable Chemistry