DFT molecular modeling investigation and optical properties characterization of CR-39 films DOI

Asmaa S Abdallah,

A.M. Rashad,

A.M. Abd El-Lateef

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(12), P. 125917 - 125917

Published: Oct. 24, 2024

Abstract In this study, the structural and optical characteristics of CR-39 films were investigated both theoretically experimentally. A number parameters for structure computed by density functional theory (DFT) method at B3LYP/6–311 G (p, d) level theory. FTIR UV/Vis spectroscopy used to determine compositions CR39 film, respectively. The experimental findings show good concordance. It was found that compound’s total energy, dipole moment, energy difference between LUMO HOMO were, respectively, −994.575 a.u., 2.772 Debye, 7.045 eV. MEP showed a progressive change in color, with blue signifying low electron red denoting high linked nucleophilic reactivity electrophilic reactivity. Further, positive charges on all hydrogen atoms, which range from 0.16506 0.22032 imply they are acceptors. H34 is strongly produced when electrons negatively charged C17 taken up. Because donor part carbon atoms negative, while other positive. highest electronegative H23 H24 substituted, resulting extremely negative atom C7 (−0.32436). According experimentally determined absorption coefficient gap values, may find application optoelectronic devices.

Language: Английский

GC/MS Analyses, FTIR and Quantum Mechanics Calculations of Poly Vinyl Alcohol in Neutral and Irradiated State DOI
Mamoun S. M. Abd El-Kareem, Sh.I. Elkalashy, M.F. Zaki

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139316 - 139316

Published: July 15, 2024

Language: Английский

Citations

0
DFT molecular modeling investigation and optical properties characterization of CR-39 films DOI

Asmaa S Abdallah,

A.M. Rashad,

A.M. Abd El-Lateef

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(12), P. 125917 - 125917

Published: Oct. 24, 2024

Abstract In this study, the structural and optical characteristics of CR-39 films were investigated both theoretically experimentally. A number parameters for structure computed by density functional theory (DFT) method at B3LYP/6–311 G (p, d) level theory. FTIR UV/Vis spectroscopy used to determine compositions CR39 film, respectively. The experimental findings show good concordance. It was found that compound’s total energy, dipole moment, energy difference between LUMO HOMO were, respectively, −994.575 a.u., 2.772 Debye, 7.045 eV. MEP showed a progressive change in color, with blue signifying low electron red denoting high linked nucleophilic reactivity electrophilic reactivity. Further, positive charges on all hydrogen atoms, which range from 0.16506 0.22032 imply they are acceptors. H34 is strongly produced when electrons negatively charged C17 taken up. Because donor part carbon atoms negative, while other positive. highest electronegative H23 H24 substituted, resulting extremely negative atom C7 (−0.32436). According experimentally determined absorption coefficient gap values, may find application optoelectronic devices.

Language: Английский

Citations

0