会议论文详细信息
International Physics Conference at the Anatolian Peak 2016 | |
Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles | |
Dagli, Ozlem^1 ; Gok, Rabia^2 ; Bahat, Mehmet^2 ; Ozbay, Akif^2 | |
Gazi University, Faculty of Medicine, Ankara, Turkey^1 | |
Gazi University, Physics Department, Ankara, Turkey^2 | |
关键词: B3LYP/6-311++G; Conformational analysis; First hyperpolarizabilities; Geometry optimization; NLO properties; Non-linear optical properties; Polarizabilities; Torsional angle; | |
Others : https://iopscience.iop.org/article/10.1088/1742-6596/707/1/012002/pdf DOI : 10.1088/1742-6596/707/1/012002 |
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来源: IOP | |
【 摘 要 】
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.
【 预 览 】
Files | Size | Format | View |
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Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles | 1166KB | download |