2015
DOI: 10.15219/em62.1213
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Among expectations and reality - young workers' soft skills

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Cited by 3 publications
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“…[20] The reaction mechanisms of the 32CA reactions of NOs with ethylene and acetylene derivatives, as well as the study of the regioselectivity in the formation of the two isoxazolines, have been widely analysed within the Density Functional Theory (DFT) framework. [21][22][23][24][25][26][27][28][29][30][31][32][33] Fulminic acid 2, the simplest NO, presents a high activation enthalpy toward ethylene 10, 13.3 kcalÁmol 21 , and toward acetylene 11, 13.7 kcalÁmol 21 . [21] In 2009, Domingo et al studied the regioselectivity of 32CA reactions of substituted benzonitrile oxides 11 [32] based on the analysis of the conceptual DFT (CDFT) reactivity indices.…”
mentioning
confidence: 99%
“…[20] The reaction mechanisms of the 32CA reactions of NOs with ethylene and acetylene derivatives, as well as the study of the regioselectivity in the formation of the two isoxazolines, have been widely analysed within the Density Functional Theory (DFT) framework. [21][22][23][24][25][26][27][28][29][30][31][32][33] Fulminic acid 2, the simplest NO, presents a high activation enthalpy toward ethylene 10, 13.3 kcalÁmol 21 , and toward acetylene 11, 13.7 kcalÁmol 21 . [21] In 2009, Domingo et al studied the regioselectivity of 32CA reactions of substituted benzonitrile oxides 11 [32] based on the analysis of the conceptual DFT (CDFT) reactivity indices.…”
mentioning
confidence: 99%
“…It was determined that the potentially attractive way for ipsapirone 5 synthesis using 8-(pyrimidin-2-yl)-5,8-diazaspiro[4.5]decan-5-ium bromide 6 is not achievable in the tested conditions. This phenomenon can be explained by the molecular electron density theory [21], which in recent years has been successfully used to explain the reactivity of components in numerous different types of bimolecular reactions [22][23][24]. The global nucleophilicity descriptors needed for this purpose (N) were obtained by calculating B3LYP/6-31G (d), using the equation proposed by Domingo [25]:…”
Section: Itemmentioning
confidence: 99%