Effect of li, na, K, be, mg and ca on the electronic properties, geometrical parameters of carboxylic acids
Badry Amin Elsayed, Rania; Ghanem, Alia S.A.E.; Ahmed, Hend; Fahmy, Ahmed; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Refaat, Ahmed; Ibrahim, Medhat;
Abstract
A series of model molecules representing acetic acid (AA), substituted AA, benzoic acid (BA) and substituted BA have been optimized using quantum mechanical calculations. The studied structures were optimized at B3LYP/6-31G(d,p). The calculated total dipole moment (TDM) increased as a result of substitution in case of both AA and BA for Li, Na and K but decreased for Be, Mg and Ca. The band gap energy (HOMO/LUMO) is inversely proportional to TDM as it decreased by adding the studied elements to both AA and BA. Electrostatic potential results indicated that AA became more active when it was substituted with Na, and on the other hand BA became more active when it was substituted with K. Finally, the geometrical parameters such as bond length and angles are influenced by the substitutions.
Other data
| Title | Effect of li, na, K, be, mg and ca on the electronic properties, geometrical parameters of carboxylic acids | Authors | Badry Amin Elsayed, Rania ; Ghanem, Alia S.A.E.; Ahmed, Hend; Fahmy, Ahmed; Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Refaat, Ahmed; Ibrahim, Medhat | Keywords | Acetic acid;Tdm;Homo/lumo band gap and esp;Dft;Benzoic acid | Issue Date | 15-Dec-2018 | Journal | Biointerface Research in Applied Chemistry | Volume | 8 | Issue | 6 | Start page | 3657 | End page | 3660 | Scopus ID | 2-s2.0-85058687975 |
Attached Files
| File | Description | Size | Format | |
|---|---|---|---|---|
| Effect of li, na, K, be, mg and ca on the electronic properties, geometrical parameters of carboxylic acids.pdf | 773.06 kB | Unknown | View/Open |
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