Borazine-based conjugated derivatives: Structural, electronic, and optical properties
| Autor: | Forough Gholipour, Reza Ghiasi |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Hyperpolarizability
Time-dependent density functional theory Conjugated system Acceptor Molecular electronic transition Crystallography chemistry.chemical_compound chemistry Polarizability Computational chemistry Borazine Physics::Atomic and Molecular Clusters Molecule Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry |
| Zdroj: | Russian Journal of Physical Chemistry A. 88:984-994 |
| ISSN: | 1531-863X 0036-0244 |
| DOI: | 10.1134/s0036024414060260 |
| Popis: | The structural characteristics, electronic properties, and nonlinear optical properties of borazine-based conjugated derivatives have been explored at B3LYP/6-311G(d,p) level. The effects of various electron donor and acceptor substituents (H, F, Cl, Br, Me, CF3, NH2, OH, COOH, CHO, NO2) on the structure, polarizability, frontier orbitals, the most intense electronic transition, and hyperpolarizabilities have studied. Calculations show that NO2-substituted molecules have lowest hardness, the largest isotropic polarizability and anisotropy of polarizability, and first hyperpolarizability. |
| Databáze: | OpenAIRE |
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