Search

Your search keyword '"Perez, Marina"' showing total 3 results
Start Over Author "Perez, Marina" Publisher american chemical society
3 results on '"Perez, Marina"'

1. Reactivity of the mutagen 1,4-dinitro-2-methylpyrrole as an alkylating agent

Author

Perez-Prior, M. Teresa, Gomez-Bombarelli, Rafael, Gonzalez-Perez, Marina, Manso, Jose A., Garcia-Santos, M. Pilar, Calle, Emilio, and Casado, Julio

Subjects
Sorbic acid -- Chemical properties, Methyl groups -- Chemical properties, Mutagenesis -- Analysis, Pyrrole -- Chemical properties, Pyrrole -- Structure, Biological sciences, Chemistry
Abstract

1,4-Dinitro-2-methylpyrrole (NMP), resulting from the reaction between sorbic acid and nitrite, has mutagenic properties and its alkylating capacity is examined. The calculated energy barrier for the alkylation of 4-(p-nitrobenzyl)pyridine (NBP) for NMP and the value of the fraction of alkylating agent forming the adduct are consistent with mutagenicity of NMP.

Published
2010

2. Computational calculation of equilibrium constants: addition to carbonyl compounds

Author

Gomez-Bombarelli, Rafael, Gonzalez-Perez, Marina, Perez-Prior, Mara Teresa, Calle, Emilio, and Casado, Julio

Subjects
Aldehydes -- Chemical properties, Carbonyl compounds -- Chemical properties, Carbonyl compounds -- Thermal properties, Gibbs' free energy -- Analysis, Hydration (Chemistry) -- Analysis, Chemicals, plastics and rubber industries
Published
2009

3. Computational study of the acid dissociation of esters and lactones. A case study of diketene

Author

Gomez-Bombarelli, Rafael, Gonzalez-Perez, Marina, Perez-Prior, Maria Teresa, Casado, Julio, and Calle, Emilio

Subjects
Dissociation -- Usage, Esters -- Chemical properties, Esters -- Structure, Hydrolysis -- Usage, Ketones -- Chemical properties, Ketones -- Structure, Biological sciences, Chemistry
Abstract

A computational study is carried out on the aqueous p[K.sub.a] of some saturated and unsaturated cyclic and linear esters and ketones, with the integral equation formalism polarizable continuum model for solvation by using a proton exchange mechanism. The low p[K.sub.a] value has shown that deprotonated diketene has not interconverted to a more stable, less acidic [alpha]-[beta] unsaturated isomer.

Published
2009

Catalog

Books, media, physical & digital resources
See catalog results