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Start Over Author "Khilkhal, Wasan Mubdir" Topic cyclohexane
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1. Theoretical study of electronic and optical properties of tetramethyl-p-quaterphenyl dye laser under the effect of cyclohexane solvent by DFT.

Author

Khilkhal, Wasan Mubdir and Al-Dahesh, Ghaleb Ali

Subjects
*DYE lasers, *OPTICAL properties, *CYCLOHEXANE, *IONIZATION energy, *SOLVENTS, *ELECTRONIC spectra, *LASERS
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]

Published
2023
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