Mostrando 5 resultados de: 5
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Article(5)
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Journal of Physical Chemistry A(2)
Journal of Molecular Modeling(1)
Magnetic Resonance in Chemistry(1)
Physical Chemistry Chemical Physics(1)
Área temáticas
Química orgánica(3)
Ciencias de la computación(1)
Química analítica(1)
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Chemical bonding to N, P, and As in ylides and their boron analogues
ArticleAbstract: Ab initio (MP2/6-311+G*) and density functional theory (B3LYP/6-311+G*) calculations have been perfoPalabras claves:Autores:Ángel Sánchez-González, Dobado J.A., Martínez-García H., Melchor S.Fuentes:scopusA computational study of bulk porous two-dimensional polymers related to graphyne
ArticleAbstract: Over the last twelve years there has been an explosion in the area of reticular chemistry with severPalabras claves:Autores:Ángel Sánchez-González, Dobado J.A., Torneiro M.Fuentes:scopusN, P, and As ylides and aza- and arsa-wittig reactions from topological analyses of electron density
ArticleAbstract: The nature of bonding between N, P, and As constituent atoms in ylide systems with the R3XYR′ formulPalabras claves:Autores:Andrés J., Ángel Sánchez-González, Dobado J.A., Melchor S., Silvi B.Fuentes:scopusNMR assignment in regioisomeric hydroquinones
ArticleAbstract: A set of regioisomeric pairs of tricyclic hydroquinones, analogues of antitumor 9,10-dihydroxy-4,4-dPalabras claves:1 H NMR, 13 C NMR, 3 J H H, Alhrichs-pVTZ, DFT, GIAO, HMBC, HMQC, Hydroquinone, O3LYPAutores:Araya-Maturana R., Calvo-Flores F.G., Cardona W., Dobado J.A., Gómez-Tamayo J.C., Martínez-García H., Oney O. Ramírez-Rodríguez, Pessoa-Mahana H., Weiss-López B.Fuentes:scopusThe role of weak interactions in lignin polymerization
ArticleAbstract: Lignin is the most abundant natural polymer composed by aromatic moieties. Its chemical compositionPalabras claves:density functional theory, Lignin polymerization, Monolignols, QTAIMAutores:á. Sanchez González, Ángel Sánchez-González, Dobado J.A., Martín-Martínez F.J.Fuentes:rraaescopus