Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

The Investigation of the Structure and Stability of Catechol Complexes with Nitrate and Hydrogen Sulphate Ions through Theoretical Study of Hydrogen Bond

Document Type : Research Article

Authors
Mehran Badbedast
Mohammad Izadyar
Mostafa Gholizadeh
Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, I.R. IRAN
Abstract
In this research, the mechanism of complex formation between the catechol with the nitrate and hydrogen sulfate through the hydrogen bond analysis has been investigated. All calculations have been performed by using the Gaussian09 software within the DFT -B3LYP functional and the 6/311++G(d,p) basis set. The thermodynamic parameters of the studied reactions have been fully calculated. NBO analysis showed a proper charge transfer through the H-bondsin complexes. The stabilization energies E(2) have been computed for these complexes and showed that the interaction energy for the HSO4-catechol complex is more than nitrate-catechol. Also, atoms in molecules, analysis has been done and electron density, Laplacian and the ratio of the kinetic energy density to the potential issue have been obtained. Based on this analysis, the electron density is maximum for the nitrate-catechol in the first step and for the HSO4-catechol in the second step. Quantum chemistry reactivity parameters of electronic chemical hardness, electronic chemical potential, and electrophilicity index have been investigated and the probable correlations have been analyzed.

Highlights

 

Keywords
Natural bond orbital
Atoms in molecules
Non-covalent interactions
Catechol
Hydrogen bond
Complex

Subjects

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