scholarly journals Laser performance and investigation of the optimal density functional and the dependence of the basis sets for (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) molecule

2021 ◽  
Vol 27 (9) ◽  
Author(s):  
Mahmoud A. S. Sakr ◽  
Sayed A. Abdel Gawad ◽  
Samy A. El-Daly ◽  
Maram T. H. Abou Kana ◽  
El-Zeiny M. Ebeid
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Sol Gel ◽  
Emission Spectra ◽  
Basis Sets ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Photophysical Parameters ◽  
Copolymer Matrices

AbstractThis manuscript includes some photophysical parameters and some optical properties such as absorption and emission spectra of the (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) by applying sol–gel and copolymer matrices. The BDP molecular structure is incorporated in sol–gel matrix and copolymer of methyl methacrylate (MMA) and 2-hydroxyethyl methacrylate (HEMA). In case of sol–gel matrix, the BDP molecular structure has higher quantum yield in addition to photostability maxima. The laser behavior of this molecular structure containing sol–gel matrix is good senior compared to copolymer one via using diode laser (450 nm) as pumping laser of power 160 mW. Also, the fluorescence profile of the BDP molecular structure is sensitized via using cadmium sulfide (CdS) quantum dots (QDs) by applying sol–gel host. The optimized structure of the BDP molecule is obtained via applying B3LYP/6-31G(d) level of theory. The electronic absorption and emission spectra of the BDP molecular structure in ethanol solvent were calculated using time-dependent density functional theory (TDDFT) at CAM-B3LYP/6-31G +  + (d, p) level. The obtained theoretical results were compared to experimental ones.

scholarly journals Laser Performance and Investigation the Optimal Density Functional and the Dependence of the Basis Sets for (E, E)-2, 5-bis (3, 4-Dimethoxystyryl) Pyrazine (BDP) Molecule.

2021 ◽  
Author(s):  
mahmoud sakr ◽  
Sayed Abdel Gawad ◽  
Samy Eldaly ◽  
Maram Abou Kana ◽  
El-Zeiny Ebeid
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Sol Gel ◽  
Emission Spectra ◽  
Cadmium Sulphide ◽  
Basis Sets ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Photophysical Parameters ◽  
Copolymer Matrices

Abstract This manuscript includes some photophysical parameters and some optical properties such as absorption and emission spectra of the (E, E)- 2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) by applying sol-gel and copolymer matrices. The BDP molecular structure is incorporated in sol-gel matrix and copolymer of methyl methacrylate (MMA) and 2-hydroxy metylmethacrylate (HEMA). In case of sol-gel matrix, the BDP molecular structure has higher quantum yield in addition to photostability maxima. The laser behavior of this molecular structure containing sol-gel matrix is good senior compared to copolymer one via using diode laser (450nm) as pumping laser of power 160 mW. Also, the fluorescence profile of the BDP molecular structure is sensitized via using cadmium sulphide (CdS) quantum dots (QDs) by applying sol-gel host. The optimized structure of the BDP molecule is obtained via applying B3LYP/6-31G(d) level of theory. The electronic absorption and emission spectra of the BDP molecular structure in ethanol solvent, were calculated using time dependent density functional theory (TDDFT) at CAM-B3LYP /6-31G++(d, p) level. The obtained theoretical results were compared to experimental ones.

DFT Study of Substituted Effect on Absorption and Emission Spectra of Naphthoquinone Derivatives

2011 ◽  
Vol 233-235 ◽  
pp. 1878-1883 ◽  
Author(s):  
Li Zhi Wang ◽  
Run Zhou Su ◽  
Shuo Qi ◽  
Wei Yu Gong ◽  
Tai Min Cheng
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Visible Region ◽  
Emission Spectra ◽  
Electron Transition ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
The Density Functional Theory ◽  
Substituted Effect

The density functional theory (DFT) is used to compute the ground-state geometries of naphthoquinone derivatives, and lowest singlet excited-state geometries of them have been investigated by the singles configuration interaction (CIS) method. The absorption and emission spectra are calculated by time-dependent DFT (TDDFT) on the basis of the ground- and excited-state geometries, respectively. Our calculations are in good agreement with the available experimental results. The calculated results show that with the introduction of hydroxyl the red-shift was found in the absorption and emission, and the range of spectra reach the visible region. Furthermore, in the absorptions electron transition type was identified from the point-view of molecular orbitals. Study of the effect of hydroxyl and site on spectra can provide the helpful information on further designing molecular devices.

scholarly journals Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5361
Author(s):  
Alexander E. Pogonin ◽  
Artyom Y. Shagurin ◽  
Maria A. Savenkova ◽  
Felix Yu. Telegin ◽  
Yuriy S. Marfin ◽  
...  
Keyword(s):  
Density Functional ◽  
Quantum Chemical Study ◽  
Emission Spectra ◽  
Chemical Study ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Nir Dyes ◽  
Vibronic Couplings ◽  
Molecular And Electronic Structure

A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra.

Spectroscopic Properties Calculation of some 1, 8-Naphthalimide Derivatives

2013 ◽  
Vol 760-762 ◽  
pp. 724-727
Author(s):  
Qi Qi ◽  
Fan Qi ◽  
Yu Qiao Wang ◽  
Zheng Jian Qi ◽  
Yue Ming Sun
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Emission Spectra ◽  
Spectroscopic Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra ◽  
Dependent Density ◽  
Singlet Transition

The absorption and emission spectra of 1,8-naphthalimide derivatives have been calculated by time-dependent density functional theory. Their lowest singlet transition states can be described as the promotion of electrons from the HOMO to the LUMO. Substituents on naphthalimic ring seldom extend the conjugation of the central naphthalimic system.

Sign in / Sign up

Export Citation Format

Share Document