Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles

Autor:	Rabia Gok, Akif Özbay, Ozlem Dagli, Mehmet Bahat
Jazyk:	angličtina
Rok vydání:	2016
Předmět:	History Band gap Chemistry Hyperpolarizability Function (mathematics) Energy minimization Molecular physics Computer Science Applications Education Dipole Polarizability Moment (physics) Physics::Atomic and Molecular Clusters Molecule Physics::Atomic Physics Physics::Chemical Physics
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cf9216f4ba47c90f18e0e0a95612adf https://avesis.gazi.edu.tr/publication/details/29b02ef4-45d9-4507-95b2-cbbec3f6af16/oai Zobrazit plný text záznamu