一些新的芳基(三氯乙酰基)氨基甲酸酯衍生物的光谱和DFT研究

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2020-12-01 DOI:10.22036/PCR.2020.218601.1729

N. Shajari, H. Yahyaei

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引用次数: 2

摘要

苯酚或萘酚衍生物与三氯乙酰基异氰酸酯在CH2Cl2中的双组分反应在室温下顺利而干净地进行，以优异的产率形成芳基（三氯乙酰）氨基甲酸酯衍生物，并且没有观察到副反应。通过IR、1H NMR、13C NMR和元素分析证实了产物的结构。利用密度泛函理论（DFT）计算了基态芳基（三氯乙酰基）氨基甲酸酯衍生物的IR光谱和1H和13C NMR化学位移计算数据。用B3LYP方法在6-311++G**基组水平上，在气相和CH2Cl2溶剂中得到了化合物的相关图。实验结果和理论结果非常吻合。

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Spectroscopic and DFT Investigations on Some New Aryl (trichloroacetyl)carbamate Derivatives

The two-component reaction of phenol or naphthol derivatives and trichloroacetyl isocyanate in CH2Cl2 proceeded smoothly and cleanly at room temperature and aryl (trichloroacetyl)carbamate derivatives were formed in excellent yields and no side reactions were observed. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, and elemental analysis. The data from IR spectra and 1H and 13C NMR chemical shifts computations of the aryl (trichloroacetyl)carbamate derivatives in the ground state were calculated by using density functional theory (DFT). The correlation graphic for compounds by the B3LYP method at the 6-311++G** basis set level in gas phase and CH2Cl2 solvent have been. There was an excellent agreement between the experimental and theoretical results.

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

期刊介绍： The motivation for this new journal is the tremendous increasing of useful articles in the field of Physical Chemistry and the related subjects in recent years, and the need of communication between Physical Chemists, Physicists and Biophysicists. We attempt to establish this fruitful communication and quick publication. High quality original papers in English dealing with experimental, theoretical and applied research related to physics and chemistry are welcomed. This journal accepts your report for publication as a regular article, review, and Letter. Review articles discussing specific areas of physical chemistry of current chemical or physical importance are also published. Subjects of Interest: Thermodynamics, Statistical Mechanics, Statistical Thermodynamics, Molecular Spectroscopy, Quantum Chemistry, Computational Chemistry, Physical Chemistry of Life Sciences, Surface Chemistry, Catalysis, Physical Chemistry of Electrochemistry, Kinetics, Nanochemistry and Nanophysics, Liquid Crystals, Ionic Liquid, Photochemistry, Experimental article of Physical chemistry. Mathematical Chemistry.