Reactions of Urea with Cu<sup>+</sup>in the Gas Phase:  An Experimental and Theoretical Study

Luna, A.; Amekraz, Badia; Morizur, J.-P.; Tortajada, Jeanine; Mó, Otília; Yáñez, Manuel

doi:10.1021/jp9934634

Cited by 61 publications

(63 citation statements)

References 41 publications

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“…In this respect, it is also important to emphasize that these linear arrangements were also found to be the most stable complexes formed in the gas-phase reactions between Cu + and a series of neutrals as formamide, 42 guanidine, 43 or urea. 44 It is also important to note that, in general, the open forms produced by C5-O5 bond fission (OG2) are systematically lower in energy than those formed by the cleavage of the C1-O5 bond (OG1 or OG3). In fact, the OG2a structure is estimated to be 118.5 kJ mol -1 more stable than the OG1a form.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu⁺in the Gas Phase

et al. 2002

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Tandem mass spectrometry was used in the analysis of Cu + -D-glucose complexes. The MIKE spectrum of these complexes generated by FAB shows that the loss of a water molecule is the most important spontaneous fragmentation, followed by a second dehydration or the loss of H 2 , whereas the metal ion Cu + is never eliminated. A theoretical survey of the potential energy surface, based on the use of density functional theory approaches, shows that the attachment of Cu + to the different basic centers of glucose induces nonnegligible bond activation phenomena within the sugar moiety. As a consequence, the cleavage of the C-O linkages of the six-membered ring leads to open complexes which are systematically much more stable than those in which the cyclic structure of the sugar is preserved. These significant stability differences reflect the preference of Cu + to yield bisligated complexes in which the metal forms almost linear arrangements with two oxygen atoms of the neutral through the participation of sd hybrids. The Cu + cation has a catalytic effect on these ring-opening mechanisms. Several pathways for the successive loss of two molecules of water can be envisaged with the origin in the cyclic and the open glucose-Cu + complexes. In general, the most stable product ions are those formed by a spontaneous fragmentation of the most stable open structures.

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Section: Resultsmentioning

confidence: 99%

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu⁺in the Gas Phase

et al. 2002

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“…To date, most efforts to determine the intrinsic reactivity of cationized small model biomolecules [4][5][6][7][8] have concentrated on singly charged ions, in spite of the biochemical importance of interactions with multiply charged ions. This is exemplified by the combined theoretical and experimental studies on reactions of glycine with Ni + and Cu + , which showed that the most important reactive pathways are those leading to the loss of H 2 O, CO and [C,H 2 ,O 2 ].…”

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An Experimental and Theoretical Investigation of Gas‐Phase Reactions of Ca²⁺with Glycine

Corral

Mó

Yáñez

et al. 2006

Chemistry A European J

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The gas-phase reactions between Ca(2+) and glycine ([Ca(gly)](2+)) have been investigated through the use of mass spectrometry techniques and B3-LYP/cc-pWCVTZ density functional theory computations. The major peaks observed in the electrospray MS/MS spectrum of [Ca(gly)](2+) correspond to the formation of the [Ca,C,O(2),H](+), NH(2)CH(2) (+), CaOH(+), and NH(2)CH(2)CO(+) fragment ions, which are produced in Coulomb explosion processes. The computed potential energy surface (PES) shows that not only are these species the most stable product ions from a thermodynamic point of view, but they may be produced with barriers lower than for competing processes. Carbon monoxide is a secondary product, derived from the unimolecular decomposition of some of the primary ions formed in the Coulomb explosions. In contrast to what is found for the reactions of Ca(2+) with urea ([Ca(urea)](2+)), minimal unimolecular losses of neutral fragments are observed for the gas-phase fragmentation processes of [Ca(gly)](2+), which is readily explained in terms of the topological differences between their respective PESs.

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“…It might be due to two possible reasons. One was that N-compound poisoned the metal catalyst which led to the inhibition of PCDD/Fs chlorination process (Lippert et al 1991;Luna et al 1997;Luna et al 2000). Another reason might be that N-compound reacted with chlorine to reduce the substitution of hydrogen atom (Kuzuhara et al 2005).…”

Section: Resultsmentioning

confidence: 99%

Influence of organic and inorganic flocculants on the formation of PCDD/Fs during sewage sludge incineration

Lin

et al. 2014

Environ Sci Pollut Res

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Flocculants are widely used to improve the properties of sludge dewatering in industrial wastewater treatment. However, there have been no studies conducted on the influence of flocculants on the formation of polychlorinated dibenzo-p-dioxin and dibenzofurans (PCDD/Fs) during sewage sludge incineration. This paper selected three typical kinds of flocculants, including polyacrylamide (PAM), poly-ferric chloride (PFC), and polyaluminum chloride (PAC) flocculant, to study their influences on the formation of PCDD/Fs during sewage sludge incineration. The results indicated that PAM flocculant, which is an organic flocculant, inhibited the formation of PCDD/Fs in sewage sludge incineration, while inorganic flocculant, such as PFC and PAC flocculant, promoted the formation. The most probable explanation is that the amino content in the PAM flocculant acted as an inhibitor in the formation of PCDD/Fs, while the chlorine content, especially the metal catalyst in the PFC and PAC flocculants, increased the formation rate. The addition of flocculants nearly did not change the distribution of PCDD/F homologues. The PCDFs contributed the most toxic equivalent (TEQ) value, especially 2, 3, 4, 7, 8-PeCDF. Therefore, the use of inorganic flocculants in industrial wastewater treatment should be further assessed and possibly needs to be strictly regulated if the sludge is incinerated. From this aspect, a priority to the use of organic flocculants should be given.

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Reactions of Urea with Cu⁺in the Gas Phase: An Experimental and Theoretical Study

Cited by 61 publications

References 41 publications

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu⁺in the Gas Phase

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu⁺in the Gas Phase

An Experimental and Theoretical Investigation of Gas‐Phase Reactions of Ca²⁺with Glycine

Influence of organic and inorganic flocculants on the formation of PCDD/Fs during sewage sludge incineration

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Reactions of Urea with Cu+in the Gas Phase: An Experimental and Theoretical Study

Cited by 61 publications

References 41 publications

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu+in the Gas Phase

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu+in the Gas Phase

An Experimental and Theoretical Investigation of Gas‐Phase Reactions of Ca2+with Glycine

Influence of organic and inorganic flocculants on the formation of PCDD/Fs during sewage sludge incineration

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Reactions of Urea with Cu⁺in the Gas Phase: An Experimental and Theoretical Study

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu⁺in the Gas Phase

Experimental and Theoretical Investigation of the Reactions between Glucose and Cu⁺in the Gas Phase

An Experimental and Theoretical Investigation of Gas‐Phase Reactions of Ca²⁺with Glycine