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

Document Type: Regular Article

Authors

1 Department of Chemistry, Zanjan Branch, Islamic Azad University, P.O. Box 49195-467, Zanjan, Iran

2 Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran

10.22036/pcr.2020.218601.1729

Abstract

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.

Graphical Abstract

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

Keywords