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Exploring of the Solvent Effect on the Electronic Structure and 14N NMR Chemical Shift of Cyclic-N3S3Cl3: A Computational Investigation

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

In this investigation, we were explored solvent influence on the electronic structure and 14N NMR chemical shift values in N3S3Cl3 molecule. Calculations were performed at the M062X/6-311+G(df, p) level of theory. Self-consistent reaction field (SCRF) approach was employed by the polarizable continuum model (PCM) for solution phase calculations. The solvation model applied the radii and non-electrostatic terms of the solvent model density (SMD). The selected solvents were tetrahydrofuran, dichloroethane, 1-butanole, and ethanol. Dependency of solvation energy, dipole moment and bond distances values on the polarity of solvents were studied. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses were used for the illustration of the S–N and S–Cl chemical bonds. Also, anomeric effect in the molecule was explored by NBO method.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Reza Ghiasi

  2. Department of Chemistry, Faculty of Science, Arak Branch, Islamic Azad University, Arak, Iran

    Neda Najjari Milani

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  1. Reza Ghiasi
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  2. Neda Najjari Milani
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Correspondence to Reza Ghiasi.

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Reza Ghiasi, Neda Najjari Milani Exploring of the Solvent Effect on the Electronic Structure and 14N NMR Chemical Shift of Cyclic-N3S3Cl3: A Computational Investigation. Russ. J. Phys. Chem. B 15 (Suppl 1), S14–S21 (2021). https://doi.org/10.1134/S1990793121090086

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