Open AccessOn the molecular modeling analyses of sodium carboxymethyl cellulose treated with acetic acid
Author(s) -
Rania Badry,
Sherif A. ElKhodary,
Hanan Elhaes,
Nadra Nada,
Medhat Ibrahim
Publication year - 2019
Publication title -
letters in applied nanobioscience
Language(s) - English
Resource type - Journals
ISSN - 2284-6808
DOI - 10.33263/lianbs82.553557
Subject(s) - homo/lumo , chemistry , carboxymethyl cellulose , acetic acid , band gap , molecular orbital , analytical chemistry (journal) , computational chemistry , molecule , organic chemistry , sodium , materials science , optoelectronics
Model molecules for sodium carboxymethyl cellulose (Na-CMC) (monomer), glycerol, acetic acid and Na-CMC-glycerol-acetic acid are optimized with Density Functional Theory (DFT) at B3LYP/3-21G*. For the optimized models, total dipole moment (TDM), the highest occupied and lowest unoccupied molecular orbitals (HOMO/LUMO band gap energy), and molecular electrostatic potentials (ESP) are calculated at the same method to give an explanation for the possibility of using Na-CMC-Glycerol-acetic acid model molecule in electrochemical devices, gas sensors and batteries. As a result of the substitution of Na-CMC with glycerol, TDM increased from 7.7141 Debye to 22.4942 Debye which is approximately equal to three times that of Na-CMC. However, HOMO/LUMO band gap energy decreased from 0.9040 eV to 0.5072 eV. After the addition of acetic acid to Na-CMC-glycerol model, TDM increased to24.7270 Debye and HOMO/LUMO band gap energy decreased to 0.4939 eV. Both TDM and HOMO/LUMO band gap energy values are improved by increasing the acetic acid units, where TDM became 25.3510 Debye and HOMO/LUMO band gap energy decreased to 0.3815 eV. Theresults of ESP indicated that the addition of glycerol and acetic acid to Na-CMC increased the electronegativity of Na-CMC which in turn enhanced its electronic properties.