Mostrando 6 resultados de: 6
Filtros aplicados
Subtipo de publicación
Article(6)
Publisher
Computational and Theoretical Chemistry(1)
Current Topics in Medicinal Chemistry(1)
Journal of Physical Organic Chemistry(1)
Journal of the American Chemical Society(1)
Molecular Simulation(1)
Área temáticas
Química orgánica(3)
Ingeniería y operaciones afines(2)
Química física(2)
Química inorgánica(2)
Ciencias de la computación(1)
A theoretical study of the conformational preference of alkyl-and aryl-substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers
ArticleAbstract: We report a theoretical study of the structural and electronic properties of the rccc and rctt confoPalabras claves:conformational preference, DFT, Electrostatic potential, Macromolecules, PyrogallolAutores:César H. Zambrano, Dueno E.E., Fernando Javier Torres, Miguel Angel Méndez, Robert A. Cazar, Sebastián ManzanoFuentes:scopusAcylation of Pyridine Rings Mediated by Group 4 Metal Aryl Oxide Compounds: High Yield Formation of α,α'-Disubstituted-2,6-pyridinedimethoxide Ligands
ArticleAbstract: The room-temperature carbonylation (typically 1000 psi) of solutions of the dialkyl compounds Zr(OArPalabras claves:Autores:César H. Zambrano, Fanwick P.E., Kobriger L.M., McMullen A.K., Rothwell I.P.Fuentes:scopusHigher-order and mixed discrete derivatives such as a novel graph-theoretical invariant for generating new molecular descriptors
ArticleAbstract: Background: Recently, some authors have defined new molecular descriptors (MDs) based on the use ofPalabras claves:Corticosteroid binding globulin, Derivative of molecular graph, Discrete derivative, Frequency hypermatrix, Graph Theory, Higher order of discrete derivative, Mixed discrete derivative, Molecular fragmentations, QSAR, steroidsAutores:César H. Zambrano, Fernando Javier Torres, Hurtado-Rodríguez E., Oscar Martínez Santiago, Pham-The H., Ugarriza M.E.O., Vivas-Reyes R., Yoan Martínez López, Yovani Marrero-PonceFuentes:googlescopusSynthesis, characterization and theoretical calculations of Cu(I) complex of trithiocyanuric acid [Cu(ttc)3]
ArticleAbstract: A new Cu(I) complex constructed by reaction of trithiocyanuric acid (ttc) and copper(II) perchloratePalabras claves:ácido cianúrico, Cálculos DFT, Complejo de coordinación, Complexo de coordenação, Coordinationcomplex, Copperperchlorate, DFT calculations, Perclorato de cobre, TrithiocyanuricacidAutores:Cesar Costa-Vera, César H. Zambrano, Fernández F., Saez-Puche R., Silvia González Pérez, Victor H. Guerrero, Ximena V. Jaramillo-FierroFuentes:scopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopusTheoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis
ArticleAbstract: In the present work, the pyrolysis reaction mechanism of both furfuryl benzoate and furfuryl acetatePalabras claves:density functional theory, Natural bond orbital, pyrolysis, Reaction force, Transition stateAutores:Carlos Muñoz, César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis RinconFuentes:scopus