Oxaziridine (c-ch3no), c-ch2no radicals and cl, nh2 and methyl derivatives of oxaziridine; structures and quantum chemical parameters
Închide
Conţinutul numărului revistei
Articolul precedent
Articolul urmator
369 7
Ultima descărcare din IBN:
2020-07-22 20:12
Căutarea după subiecte
similare conform CZU
547.5:542.9 (1)
Chimie organică (182)
Reacţii chimice. Procese chimice speciale (14)
SM ISO690:2012
TAGHIZADEH, 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.
10.19261/cjm.2015.10(2).10
EXPORT metadate:
Google Scholar
Crossref
CERIF
BibTeX
DataCite
Dublin Core
Chemistry Journal of Moldova
Numărul 2(10) / 2015 / ISSN 1857-1727 /ISSNe 2345-1688

Oxaziridine (c-ch3no), c-ch2no radicals and cl, nh2 and methyl derivatives of oxaziridine; structures and quantum chemical parameters

CZU: 547.5:542.9
DOI: 10.19261/cjm.2015.10(2).10
Pag. 77-88

Taghizadeh Mohammad-Taghi, Vatanparast Morteza, Nasirianfar Saeed
 
University of Tabriz
 
Disponibil în IBN: 28 decembrie 2015


Rezumat

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.

Cuvinte-cheie
oxaziridine, Fukui function, vertical ionization energy, adiabatic ionization energy,

DFT