| Conţinutul numărului revistei |
| Articolul precedent |
| Articolul urmator |
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 1069 10 |
| Ultima descărcare din IBN: 2022-10-17 10:16 |
| Căutarea după subiecte similare conform CZU |
| 547.5:542.9 (1) |
| Chimie organică (484) |
| Reacţii chimice. Procese chimice speciale (67) |
 SM ISO690:2012TAGHIZADEH, Mohammad-Taghi, VATANPARAST, Morteza, NASIRIANFAR, Saeed. Oxaziridine (c-ch3no), c-ch2no radicals and cl, nh2 and methyl derivatives of oxaziridine; structures and quantum chemical parameters. In: Chemistry Journal of Moldova, 2015, nr. 2(10), pp. 77-88. ISSN 1857-1727. DOI: https://doi.org/10.19261/cjm.2015.10(2).10 |
| EXPORT metadate: Google Scholar Crossref CERIF DataCite Dublin Core |
 Chemistry Journal of Moldova |
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| Numărul 2(10) / 2015 / ISSN 1857-1727 /ISSNe 2345-1688 | ||||||
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| DOI:https://doi.org/10.19261/cjm.2015.10(2).10 | ||||||
| CZU: 547.5:542.9 | ||||||
| Pag. 77-88 | ||||||
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Oxaziridine [c-CH3NO (X1A)], c-CH2NO (X2A) radicals and Cl, NH2 and methyl derivatives of oxaziridine structures have been optimized via DFTB3LYP level of theory using 6-311 G (d, p) basis set. Population analysis had been carried out. Vertical ionization energy (VIE) and adiabatic ionization energy (AIE), Fukui indices and some quantum chemical parameters were calculated. N-O bond was determined as weakest bond in oxaziridine triangle. The effect of electron withdrawing and electron donating groups on stability of weakest bond were assessed. |
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| Cuvinte-cheie oxaziridine, Fukui function, vertical ionization energy, adiabatic ionization energy, DFT |
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DataCite XML Export
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