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Title

Experimental and computational investigations of some new cabamothioate compounds

مقالات مروری و پژوهشی شیمی، دوره: 4، شماره: 1
Year: 1400
COI: JR_CHRL-4-1_003
Language: EnglishView: 100
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Authors

Nahid Shajari - Department of Chemistry, Zanjan Branch, Islamic Azad University, P.O. Box ۴۹۱۹۵-۴۶۷, Zanjan, Iran
Hooriye Yahyaei - Department of Chemistry, University of Zanjan, P.O. Box ۴۵۱۹۵-۳۱۳, Zanjan, Iran
Ali Ramazani - Department of Chemistry, University of Zanjan, P.O. Box ۴۵۱۹۵-۳۱۳, Zanjan, Iran

Abstract:

The new derivatives of S-aryl (trichloroacetyl) carbamothioate were prepared from a two-component reaction of 2-naphthalenethiol or thiophenol derivatives and trichloroacetyl isocyanate in CH2Cl2 at room temperature at high yields. The reaction was a simple and efficient procedure with high yield and available stating materials in a short time for the synthesis of these compounds that no side reactions were observed. The structures of the products were confirmed by IR, 1H NMR, 13C NMR spectroscopy, and elemental analysis. Quantum theoretical calculations for the three structures of compounds (3a, 3b and 3c) were performed using the G3MP2, LC-ωPBE, MP2, and B3LYP methods with the 6-311+G(d,p) basis set. Geometric parameters of optimized the structures were compared with the experimental measurements. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, and elemental analysis. IR spectra data and 1H NMR and 13C NMR chemical shifts computations of the compounds were calculated. Frontier molecular orbitals (FMOs), total density of states (DOS), thermodynamic parameters and molecular electrostatic potentials (MEP) of the title compounds were investigated by theoretical calculations. Molecular properties such as the ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (μ) and electrophilicity (ω) were investigated for the structures. Consequently, there was an excellent agreement between experimental and theoretical results.

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This Paper COI Code is JR_CHRL-4-1_003. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

https://civilica.com/doc/1170373/

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Shajari, Nahid and Yahyaei, Hooriye and Ramazani, Ali,1400,Experimental and computational investigations of some new cabamothioate compounds,https://civilica.com/doc/1170373

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Type of center: Azad University
Paper count: 5,224
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