| Conţinutul numărului revistei |
| Articolul precedent |
| Articolul urmator |
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 1055 10 |
| Ultima descărcare din IBN: 2022-10-17 10:16 |
| Căutarea după subiecte similare conform CZU |
| 547.5:542.9 (1) |
| Organic chemistry (484) |
| Chemical reactions. Special chemical processes (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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Dublin Core Export
<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc='http://purl.org/dc/elements/1.1/' xmlns:oai_dc='http://www.openarchives.org/OAI/2.0/oai_dc/' xmlns:xsi='http://www.w3.org/2001/XMLSchema-instance' xsi:schemaLocation='http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd'> <dc:creator>Taghizadeh, M.</dc:creator> <dc:creator>Vatanparast, M.</dc:creator> <dc:creator>Nasirianfar, S.</dc:creator> <dc:date>2015-12-14</dc:date> <dc:description xml:lang='en'>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. </dc:description> <dc:identifier>10.19261/cjm.2015.10(2).10</dc:identifier> <dc:source>Chemistry Journal of Moldova 10 (2) 77-88</dc:source> <dc:subject>oxaziridine</dc:subject> <dc:subject>DFT</dc:subject> <dc:subject>Fukui function</dc:subject> <dc:subject>vertical ionization energy</dc:subject> <dc:subject>adiabatic ionization energy</dc:subject> <dc:title>Oxaziridine (c-ch3no), c-ch2no radicals and cl, nh2 and methyl derivatives of oxaziridine; structures and quantum chemical parameters</dc:title> <dc:type>info:eu-repo/semantics/article</dc:type> </oai_dc:dc>
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