Theoretical and experimental comparative studies of nonlinear optical properties for selected melaminium compounds
| Autor: | Marek Drozd, Mariusz K. Marchewka |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
Hartree–Fock method
hyperpolarizability Hyperpolarizability General Chemistry Tartrate Chemistry Acetic acid chemistry.chemical_compound Nonlinear optical melaminium cation chemistry Polarizability Computational chemistry Materials Chemistry nlo materials semi-empirical method Hydrate QD1-999 time dependent hf |
| Zdroj: | Open Chemistry, Vol 8, Iss 6, Pp 1192-1202 (2010) |
| ISSN: | 2391-5420 |
| DOI: | 10.2478/s11532-010-0094-z |
| Popis: | The bis(melaminium) sulphate dihydrate, 2,4,6-triamine-1,3,5-triazin-1,3-ium tartrate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium hydrogenphthalate, 2,4,6-triamine-1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium bis(selenate) trihydrate, melaminium diperchlorate hydrate, melaminium bis(trichloroacetate) monohydrate and melaminium bis(4-hydroxybenzenesulphonate) dihydrate were discovered recently as perspective materials for nonlinear optical applications. On the basis of X-ray structures for eight melaminium compounds the time dependent Hartree Fock (TDHF) method was used for calculation of the polarizability, and first and second hyperpolarizability. Detailed directional studies of calculated hyperpolarizability for all investigated melaminium compounds are shown. The theoretical results are compared with experimental values of β. |
| Databáze: | OpenAIRE |
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