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 108
- Downloads 0
A Simple and Sensitive Method for the Ultra Trace Determination of Potential Genotoxic Impurities in Abacavir Sulfate by LC-MS
A new LC-MS based method was developed to detect three potential genotoxic impurities namely, N',N'''-(4,6-dichloropyrimidine-2,5-diyl)bis[N,N-dimethyl(imidoformamide)]} (Impurity-I), {N-(2-amino-4-chloro-6-{[(1S,2R)-2-(...
The Activity of Alkyl Groups in Morpholinium Cation on Chemical Reactivity, and Biological Properties of Morpholinium Tetrafluroborate Ionic Liquid Using the DFT Method
The physical properties, chemical and biological properties are evaluated through the Density Functional Theory (DFT) of molecular mechanics. The difference between Highest Occupied Molecular Orbital (HOMO) and Lowest Un...
Conductance and FTIR Spectroscopic Study of Triple-ion Formation of Tetrabutylphosphonium Methanesulfonate in Methylamine Solution
Triple-ion formation of tetrabutylphosphonium methanesulfonate [Bu4PCH3SO3] in methylamine solution has been reported quantitatively by conductometric study, and the observation has evident from the qualitative analysis...
Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes
The structure, electronic properties, and aromaticity of the para-substituted platinabenzenes were illustrated by applying the hybrid density functional MPW1PW91 theory. The electron donor groups (EDG) and electron withd...
Computational NQR−NBO Parameters and DFT Calculations of Ampicillin and Zwitterion (Monomer and Dimer Structures)
Density functional theory (DFT) was used to analyze the structure and Nuclear quadrupole coupling constants (NQCC), χ, and asymmetry parameters, η, of 14N nuclei have been calculated for the antimicrobialampicillin in mo...