Lithium–functionalization of Pyrrole–n–carboxylic Acids (n=1, 2, 3)
Journal Title: Chemical Methodologies - Year 2019, Vol 3, Issue 0
Abstract
Functionalization processes of neutral and ionic forms of the singular lithium element (Li/Li+) by the pyrrole–n–carboxylic acid (PnCA; n=1, 2, 3) have been investigated based on the quantum chemical density functional theory (DFT) calculations. To this aim, molecular and atomic scales parameters have been obtained for the optimized structures of original and Li/Li+ functionalized complex models of PnCA. The results have indicated that the structural shapes and the O8 dominant atom properties are similar to P1CA and P3CA models but different from P2CA model. Moreover, the adsorption energies have indicated that the P3CA model could be considered as the best choice for both of Li and Li+ functionalization processes. The orbital distribution patterns and dipole moments have also approved the Li/Li+ functionalization by the PnCA species. As a result, the PnCA species could be suggested as suitable adsorbents of neutral and ionic forms of the Li element.
Authors and Affiliations
Nahid Ghasemi, Mahmoud Mirzaei
Keywords
Related Articles
- EP ID EP610038
- DOI 10.33945/SAMI/CHEMM.2019.6.5
- Views 84
- Downloads 0
Solvent Free Stereoselective Iodoacetoxylation of Alkenes and Glycals Using N-Iodosuccinimide and Acetic Anhydride
The reactions of glycals with N-iodosuccinimide and acetic anhydride under solvent free conditions provide 2-deoxy-2-iodo-α-mannopyranosyl acetates with good stereoselectivity. The developed process is in accordance with...
A Facile Synthesis and Docking Studies of N-(3-(4-Chlorophenoxy)benzyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
A simple method was developed to synthesize N-(3-(4-Chlorophenoxy)benzyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine by coupling 3-(4-Chlorophenoxy)phenyl)methanamine and 4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine. T...
Permutation Entropy as a Parameter of Characterizing the Surface of a Thin Film
In this work, silver thin films were prepared using sputtering at different deposition times with the nanoscale thickness. To investigate their surface morphology, atomic force microscopy (AFM) and scanning electron micr...
Thermostable Polarizing Film on the Basis of Poly (vinyl alcohol) and New Dichroic Synthesized Azo Dye for Optical Applications: Theoretical and Experimental Investigations
Quantum-chemical calculations using the Density Functional Theory (DFT) approach for structural analysis of the new dichroic mono azo dye: Sodium (E)-5-((4-carboxylatophenyl)diazenyl)-2-hydroxybenzoate (S) (trans isomer)...
A Comparative Study for Adsorption of Alizarin Red S from Aqueous Samples by Magnetic Nanoparticles of Fe3O4, CoFe2O4 and Ionic Liquid-Modified Fe3O4
The nanoparticles of CoFe2O4, Fe3O4, and ionic liquid-modified Fe3O4 with 1-octyl-3-methylimidazolium bromide, (IL-Fe3O4), have been prepared and their characteristics for adsorption ofalizarin red S dye (ARS) have been...