| Articolul precedent |
| Articolul urmator |
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 198 8 |
| Ultima descărcare din IBN: 2024-03-20 02:44 |
| Căutarea după subiecte similare conform CZU |
| 54-386:547-3-38 (1) |
| Chimie. Cristalografie. Mineralogie (2025) |
| Chimie organică (484) |
 SM ISO690:2012CIORNEA, Victor, ARSENE, Ion, BĂLAN, Iolanta, COJOCARU, Corneliu. Studiu DFT al speciației aqua-cloro-complecșilor Cr(III) . In: Instruire prin cercetare pentru o societate prosperă, Ed. 10, 18-19 martie 2023, Chişinău. Chişinău: Tipografia Universităţii de Stat din Tiraspol, 2023, Ediția 10, Vol.1, pp. 113-116. ISBN 978-9975-46-716-2. DOI: https://doi.org/10.46727/c.v1.18-19-03-2023.p113-116 |
| EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
| Instruire prin cercetare pentru o societate prosperă Ediția 10, Vol.1, 2023 |
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Conferința "Instruire prin cercetare pentru o societate prosperă" 10, Chişinău, Moldova, 18-19 martie 2023 | ||||||
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| DOI:https://doi.org/10.46727/c.v1.18-19-03-2023.p113-116 | ||||||
| CZU: 54-386:547-3-38 | ||||||
| Pag. 113-116 | ||||||
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In this study, the density functional theory (DFT) was applied to analyze 10 complex species of chromium chloride hexahydrate. The DFT computations were performed using the unrestricted UB3LYP/6-31 model, in the aqueous solvent, with spin S=3/2 and symmetry conditions. It was possible to identify a new species [Cr(H2O)3(Cl)2]+ which has a tetragonal pyramidal configuration of 3H2O+2Clˉ ligands. The energetic stability for complex species increases in the following order [Cr(H2O)4]3+, [Cr(H2O)3(Cl)]2+, [Cr(H2O)2(Cl)3]0, [Cr(H2O)3(Cl)2]+, [Cr(H2O)5(Cl)]2+, [Cr(H2O)6]3+, cis-[Cr(H2O)4(Cl)2]+, fac-[Cr(H2O)3(Cl)3]0, mer-[Cr(H2O)3(Cl)3]0 and trans-[Cr(H2O)4(Cl)2]+, and the energy values, in u.a.e. , ranges from -2883.638387 to -2883.488280. |
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| Cuvinte-cheie Speciation, complexes, Cr(III), DFT, energy stability |
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