Study of some properties of quinone derivatives from quantum chemical calculations

The electronic energies, electronic structures and the linear and non linear optical properties of some Quinone derivative have been calculated by adopting the LDA and GGA approximations for the exchange–correlation potential within the MP2 and DFT methods. These properties were equally determined u...

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Published inOptical and quantum electronics Vol. 50; no. 9; pp. 1 - 19
Main Authors Ejuh, Geh Wilson, Tchangnwa Nya, F., Djongyang, N., Ndjaka, J. M. B.
Format Journal Article
LanguageEnglish
Published New York Springer US 01.09.2018
Springer Nature B.V
Subjects
Building materials
Characterization and Evaluation of Materials
Computer Communication Networks
Construction materials
Dipole moments
Electrical Engineering
Electrical resistivity
Electronegativity
Electronic devices
Energy gap
Ionization potentials
Lasers
Mathematical analysis
Molecular electronics
Optical Devices
Optical materials
Optical properties
Optics
Organic chemistry
Photonic band gaps
Photonics
Physics
Physics and Astronomy
Quantum chemistry
Refractivity
Thermal conductivity
Linear and non linear optical properties
Electronic structure
Electronic
Optoelectronic properties
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Summary:The electronic energies, electronic structures and the linear and non linear optical properties of some Quinone derivative have been calculated by adopting the LDA and GGA approximations for the exchange–correlation potential within the MP2 and DFT methods. These properties were equally determined using the RHF method. The calculated electronic structures show that the molecules have energy band gaps (Eg) less than 2 eV. The work functions and some optical constants such as the refractive index, reflectivity, electrical susceptibility, optical conductivity, thermal conductivity, dipole moment, average polarizability and hyperpolarizability have been calculated. The dielectric constants, ionization potentials, electron affinities, electronegativities, hardness and total electronic energies have also been calculated. Most of the results show that the molecules could have potential applications as semiconductor components, nonlinear optical materials, and possible building materials for molecular electronics and photonic devices.
ISSN:0306-8919
1572-817X
DOI:10.1007/s11082-018-1603-0