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Titolo:
Mechanism of formation and monomolecular decomposition of aci-nitromethanes: a quantum-chemical study
Autore:
Khrapkovskii, GM; Shamov, AG; Shamov, GA; Shlyapochnikov, VA;
Indirizzi:
Kazan State Technol Univ, Kazan 420015, Russia Kazan State Technol Univ Kazan Russia 420015 Univ, Kazan 420015, Russia Russian Acad Sci, N D Zelinsky Organ Chem, Moscow 119991, Russia Russian Acad Sci Moscow Russia 119991 Organ Chem, Moscow 119991, Russia
Titolo Testata:
RUSSIAN CHEMICAL BULLETIN
fascicolo: 6, volume: 50, anno: 2001,
pagine: 952 - 957
SICI:
1066-5285(200106)50:6<952:MOFAMD>2.0.ZU;2-K
Fonte:
ISI
Lingua:
ENG
Soggetto:
ALIPHATIC NITROCOMPOUNDS; DINITROMETHANE; ENERGY;
Keywords:
thermal decomposition; ab initio quantum-chemical calculations; nonempitrical quantum -chemical calculations; elimination; nitromethane; dinitromethane; trinitromethane; aci-nitromethane; aci-dinitromethane; aci-trinitromethane;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
23
Recensione:
Indirizzi per estratti:
Indirizzo: Shamov, AG Kazan State Technol Univ, 68 Ul K Marksa, Kazan 420015, Russia Kazan State Technol Univ 68 Ul K Marksa Kazan Russia 420015 ia
Citazione:
G.M. Khrapkovskii et al., "Mechanism of formation and monomolecular decomposition of aci-nitromethanes: a quantum-chemical study", RUSS CHEM B, 50(6), 2001, pp. 952-957

Abstract

A quantum-chemical study of the reactions of formation of aci-nitromethane(aci-NM) and aci-dinitromethane (aci-DNM) and their decomposition with elimination of water was carried out. The methods employed were the ab initio RHF method with inclusion of electron correlation at the MP2 level of theory and the Dunning-Hay double zeta basis set augmented with polarization d-functions on heavy-element atoms, the DFT approach at the B3LYP level, and the semiempirical PM3 method. The formation of aci-NM and aci-DNM was found to be the limiting stage of the mechanism under study. For DNM, the barrierto reaction is substantially lower than for NM. The estimates of the heights of the barriers to formation found from density functional calculations at the B3LYP/6-311++G(dfp) level (258 U mol(-1) for aci-NM and 218.5 U mol(-1) for aci-DNM) are thought to be the most reliable.

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Documento generato il 11/07/20 alle ore 20:21:44