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Theoretical study of electronic and optical properties of tetramethyl-p-quaterphenyl dye laser under the effect of cyclohexane solvent by DFT.
- Source :
-
AIP Conference Proceedings . 2023, Vol. 2834 Issue 1, p1-11. 11p. - Publication Year :
- 2023
-
Abstract
- Aims of this research showing theory study depending on hybridfunction of B3LYP of the DFTquantum mechanics approachtogether with6-311G** basis sets. The ionization potential, electronaffinity, chemicalhardness, chemicalsoftness, electronegativity, totalenergy, cohesive energy, energy gap, electrophilicity, and densitystates which representedelectronics properties, and thespectral properties that includedIR, and ULTRAVIOLET-Visible were calculated without solvent and in presence of cyclohexane as a solvent and the result have been compered for both cases as well as NMR and fokki indices were calculated. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0094243X
- Volume :
- 2834
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- AIP Conference Proceedings
- Publication Type :
- Conference
- Accession number :
- 173990915
- Full Text :
- https://doi.org/10.1063/5.0162268