Torsional barriers and nonlinear optical properties of 2-, 3-, 4-phenylpyridine molecules
| Autor: | E. Kasap, H. Alyar, Ziya Kantarci, Mehmet Bahat |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2006 |
| Předmět: |
torsional barrier
B3LYP Materials science phenylpyridine Gaussian nonlinear optics General Physics and Astronomy Dihedral angle Molecular physics symbols.namesake Dipole Physics::Atomic and Molecular Clusters symbols hyperpolaxizability Molecule Density functional theory Physics::Chemical Physics Anisotropy Basis set Vicinal |
| Popis: | WOS: 000237714700005 The torsional barriers and nonlinear optical properties for all phenylpyridine molecules were calculated by using Hartree-Fock (HF) theory and Becke three-parameter functional (B3LYP) hybrid approaches within the density functional theory framework with the 6-31++G(d, p) basis set, and via the GAUSSIAN 98W. The torsional barrier computations show that dihedral angle between the two rings increases with the number of H-H vicinal interactions and torsional barriers with dihedral angles for 3-, 4-phenylpyridines are too similar for both HF and B3LYP level calculations. Also, HOMO-LUMO energy gaps, polarizabilities, anisotropy of polarizabilities, and static hyperpolarizabilities are calculated as a function of dihedral angle between benzene and pyridine rings. The study reveals that the phenylpyridines show very low nonlinear optical properties. The calculated torsional barrier, equilibrium dihedral angle and molecular dipole moment results for these molecules were compared with available experimental and other results determining from different computational methods. |
| Databáze: | OpenAIRE |
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