Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8- molecule
Journal Title: Iranian Chemical Communication - Year 2017, Vol 5, Issue 1
Abstract
Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum model (PCM). Quantum theory of atoms in molecules (QTAIM) was used for analysis of Co-B and BB bonds.Geometry optimization was performed using Perdew, Burke and Ernzerhof exchange functional and the gradient-corrected correlation functional of Perdew, Burke and Ernzerhof (PBEPBE) , and frequency calculation is done to confirm the status of the potential energy minimum.
Authors and Affiliations
Reza Ghiasi, Amir Hossein Hakimiounb
Keywords
Related Articles
- EP ID EP259740
- DOI -
- Views 93
- Downloads 0
Highly efficient and rapid synthesis of diverse hydantoin derivatives using nano-ordered ZnO catalyst under mechanochemical ball milling
A mild and efficient one-pot three-component and environmentally benign approach for the synthesis of a wide range of hydantoin annulated derivatives has been described. A multi-component reaction between a carbonyl comp...
Green synthesis of nano polypyrrole using urea-hydrogen peroxide
Polypyrrole is one of the most useful conductive polymers, but green synthesis of this polymer has been restricted until now. The objective of the present paper is green synthesis of nano polypyrrole (PPy) by oxidative p...
Comparison of thermodynamics and kinetics of reaction of the ozone with mercury, silver and gold
In this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. The chosen species range from small molecules and large transi...
Surfactant-assisted synthesis of Barium hexaferrite nanoparticles by hydrothermal method
In the present work, the synthesis of Barium hexaferrite (BaFe12O19) nanoparticles in the presence of a large excess amount of OH− anions by the hydrothermal method in the presence and absence of surfactants such as Sodi...
New 16-membered macrocyclic Schiff base: Synthesis, structural and FT-IR studies
In this paper, the structure of a new 16-membered macrocyclic Schiff base compound N,N′-(3,3′-dimethoxy-2,2′-(propane-1,3-diyldioxy)dibenzylidene)propane-1,3-diamine, C22H26N2O4 (1), derived from 1,3-propanediamine and 3...