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Here we report the IR spectra of FeEnterobactin in catecholate conformations ([CatFeEB]3−) obtained by DFT calculations using PBE/QZVP and their correlation it with its experimental counterpart [SalH3FeEB]0. Fragments of FeEnterobactin and Enterobactin (H6EB) are elucidated from their MALDI-TOF m...


Moreno, M.Zacarias, A.Velasquez, L.Gonzalez, G.Alegría-Arcos, M.Gonzalez-Nilo, F.Gross, E.K.U.[Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide]Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

The catalytic activity of systems of type [RuH(CO)(N-N)(PR3)(2)](+) was evaluated in the hydroformylation reaction of 1-hexene. The observed activity is explained through a reaction mechanism on the basis of the quantum theory. The mechanism included total energy calculations for each of the inte...


Moya, SAYanez, MPerez, CLopez, RZuniga, CCardenas-Jiron, G[MECHANISTIC STUDY OF A RUTHENIUM HYDRIDE COMPLEX OF TYPE [RuH(CO)(N-N)(PR3)2]+ AS CATALYST PRECURSOR FOR THE HYDROFORMYLATION REACTION OF 1-HEXENE]MECHANISTIC STUDY OF A RUTHENIUM HYDRIDE COMPLEX OF TYPE [RuH(CO)(N-N)(PR3)2]+ AS CATALYST PRECURSOR FOR THE HYDROFORMYLATION REACTION OF 1-HEXENE

Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional...


Aicha, Y.A.Bouzzine, S.M.Zair, T.Bouachrine, M.Hamidi, M.Salgado-Morán, G.Tagle, R.R.Mendoza-Huizar, L.H.[Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study]Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study

A theoretical quantum study of the organophosphorus compound with formula C10H19OPCl2 (MEPCL2) was carried out. The results of the calculations show excellent agreement between experimental and computed frequencies evaluated at the B3LYP/6-311++G(d,p) level of theory. A study of the electronic pr...


Lashgari, A.Ghamami, S.Govindarajan, M.Salgado-Morán, G.Romero, P.M.Candia, L.G.[A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)]A theoretical quantum study of the electronic properties of mentoxy dichloro phosphorous (C10H19OPCl2)

A theoretical exploration about hydrogen bonding in a series of synthetic regioisomeric antitumor tricyclic hydroquinones is presented. The stabilization energy for the intramolecular hydrogen bond (IHB) formation in four structurally different situations were evaluated: (a) IHB between the proto...


Martínez-Cifuentes, M.Cardona, W.Saitz, C.Weiss-López, B.Araya-Maturana, R.[A study about regioisomeric hydroquinones with multiple intramolecular hydrogen bonding]A study about regioisomeric hydroquinones with multiple intramolecular hydrogen bonding

Two new phosphorus complexes, potassium trichlorothiocyanophosphate (III) (PTCTCP; K[PCl3(SCN)]) and potassium trichlorocyanophosphate (III) (PTCCP; K[PCl3(CN)]) were synthesized from the reaction of KSCN and KCN, respectively, with PCl3. The chemical formulas and compositions of these compounds ...


Lashgari, A.Ghamami, S.Salgado-Moran, G.Ramirez-Tagle, R.Gerli-Candia, L.[New phosphorus compounds K[PCL3(X)] (X= SCN, CN): Preparation and DFT and spectroscopic studies]New phosphorus compounds K[PCL3(X)] (X= SCN, CN): Preparation and DFT and spectroscopic studies

(E)-2-{[(2-Aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butyl-phenol ( 3: ), a ligand containing an intramolecular hydrogen bond, was prepared according to a previous literature report, with modifications, and was characterized by UV-vis, FTIR, 1H-NMR, 13C-NMR, HHCOSY, TOCSY and cyclic voltammetr...


Carreño, AlexanderVega, AndrésZarate, XimenaSchott, EduardoGacitúa, ManuelValenzuela, NinnettePreite, MarceloManríquez, Juan M.Chávez, Ivonne[Synthesis, characterization and computational studies of (E)-2-{[(2-aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butylphenol]Synthesis, characterization and computational studies of (E)-2-{[(2-aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butylphenol

Two new phosphorus complexes, potassium trichlorothiocyanophosphate (III) (PTCTCP; K[PCl3(SCN)]) and potassium trichlorocyanophosphate (III) (PTCCP; K[PCl3(CN)]) were synthesized from the reaction of KSCN and KCN, respectively, with PC^. The chemical formulas and compositions of these compounds w...


LASHGARI, AMIRGHAMAMI, SHAHRIARSALGADO-MORAN, GUILLERMORAMIREZ-TAGLE, RODRIGOGERLI–CANDIA, LORENA[NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES]NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES

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