| Conţinutul numărului revistei |
| Articolul precedent |
| Articolul urmator |
 |
 789 5 |
| Ultima descărcare din IBN: 2018-08-15 17:47 |
| Căutarea după subiecte similare conform CZU |
| 544.13 (1) |
| Structura chimică a materiei (98) |
 SM ISO690:2012AKHTARI, Keivan, HASSANZADEH, Keyumar, FAKHRAEI, Bahareh, AKHTARI, Ghazal. Topological analysis and frequency dependent hyperpolarizability calculations of FDDNP: a DFT study. In: Chemistry Journal of Moldova, 2016, nr. 2(11), pp. 84-92. ISSN 1857-1727. DOI: https://doi.org/10.19261/cjm.2016.11(2).04 |
| EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
  Chemistry Journal of Moldova |
|||||||
| Numărul 2(11) / 2016 / ISSN 1857-1727 /ISSNe 2345-1688 | |||||||
|
|||||||
| DOI:https://doi.org/10.19261/cjm.2016.11(2).04 | |||||||
| CZU: 544.13 | |||||||
| Pag. 84-92 | |||||||
|
|||||||
 Descarcă PDF |
|||||||
| Rezumat | |||||||
The topological and fi rst-hyperpolarizability properties of 2-(1-{6-[(2-fl uoroethyl)(methyl)amino]-2naphthyl}ethylidene)malononitrile (FDDNP) were studied using DFTB3LYP method. The static and dynamic electronic (hyper)polarizabilities of conformers were calculated and a simple two-state model was employed to explain the fi rst hyperpolarizability differences in two conformers. The second harmonic generation property was evaluated at the typical wavelengths of Cr:forsterite, Nd:YAG(neodymium-doped yttrium aluminium garnet) and Ti:sapphire lasers to predict the compound conformers potency for second harmonic generation imaging in biological studies. |
|||||||
| Cuvinte-cheie second-harmonic generation, near-infrared, FDDNP, QTAIM |
|||||||
|
|
|
|
