Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles

Geometry optimization, electronic and nonlinear optical properties of isomers of furyloxazole and thienyloxazole molecules are carried out at the B3LYP/6-311++G(2d,p) level. The conformational analysis of 12 compounds have been studied as a function of torsional angle between rings. Electronic and N...

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Bibliographic Details
Published in:Journal of physics. Conference series 2016-04, Vol.707 (1), p.12002
Main Authors: Dagli, Ozlem, Gok, Rabia, Bahat, Mehmet, Ozbay, Akif
Format: Article
Language:English
Subjects:
Conformational analysis
Dipole moments
Energy gap
Isomers
Nonlinear optics
Optical properties
Optimization
Physics
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Summary:Geometry optimization, electronic and nonlinear optical properties of isomers of furyloxazole and thienyloxazole molecules are carried out at the B3LYP/6-311++G(2d,p) level. The conformational analysis of 12 compounds have been studied as a function of torsional angle between rings. Electronic and NLO properties such as dipole moment, energy gap, polarizability and first hyperpolarizability were also calculated.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/707/1/012002