Search Results - "Díez, Ernesto"

Intramolecular surfaces for vicinal proton-proton coupling constants 3JHH by Díez, Ernesto, Esteban, Angel L., San Fabián, Jesús, Galache, María P., Casanueva, Jorge, Contreras, Rubén H.

“…Equations for the intramolecular surfaces of the 3 J HH coupling constants in ethane, ethylene, and acetylene are formulated, and the corresponding…”
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Vibrational contributions to vicinal proton-proton coupling constants3JHH by Esteban, Angel L, Diez, Ernesto, Galache, Maria P, San Fabian, Jesus, Casanueva, Jorge, Contreras, Ruben H

“…Vibrational contributions to the [image omitted] couplings of six mono- and five 1,1-di-substituted ethanes, three mono-substituted cyclohexanes, three…”
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Experimental and DFT studies on the transmission mechanisms of analogous NMR JCH and JCC couplings in 1-X- and 1-X-3-methylbicyclo[1.1.1]-pentanes by Contreras, Rubén H., Esteban, Ángel L., Díez, Ernesto, Lochert, Ian J., Della, Ernest W., Tormena, Cláudio F.

“…The main aim of this work is to compare the transmission mechanisms for the Fermi contact term of spin–spin couplings, SSCCs, in series…”
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Solvent Effects on Oxygen-17 Chemical Shifts in Methyl Formate: Linear Solvation Shift Relationships by de Kowalewski, Dora G., Kowalewski, Valdemar J., Contreras, Ruben H., Dı́ez, Ernesto, Casanueva, Jorge, San Fabián, Jesús, Esteban, Angel L., Galache, Maria P.

“…A multiple linear regression analysis has been carried out using the Kamlet–Abboud–Taft solvatochromic parameters in order to quantify the solvent effects on…”
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Solvent Effects on Oxygen-17 Chemical Shifts in Amides. Quantitative Linear Solvation Shift Relationships by Dı́ez, Ernesto, Fabián, Jesús San, Gerothanassis, Ioannis P., Esteban, Angel L., Abboud, José-Luis M., Contreras, Ruben H., de Kowalewski, Dora G.

“…A multiple-linear-regression analysis (MLRA) has been carried out using the Kamlet–Abboud–Taft (KAT) solvatochromic parameters in order to elucidate and…”
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Intramolecular surfaces for vicinal proton–proton coupling constants 3 J HH by Díez, Ernesto, Esteban, Angel L., San Fabián, Jesús, Galache, María P., Casanueva, Jorge, Contreras, Rubén H.

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A Graphical Tool for the Prediction of Vicinal Proton−Proton 3JHH Coupling Constants by NAVARRO-VáZQUEZ, Armando, COBAS, Juan Carlos, SARDINA, Francisco Javier, CASANUEVA, Jorge, DíEZ, Ernesto

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Vibrational contributions to vicinal proton-proton coupling constants3 J HH by Esteban, Angel L., Díez, Ernesto, Galache, Maria P., San Fabián, Jesus, Casanueva, Jorge, Contreras, Rubén H.

“…Vibrational contributions to the couplings of six mono- and five 1,1-di-substituted ethanes, three mono-substituted cyclohexanes, three norbornane-type…”
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Vibrational contributions to vicinal proton–proton coupling constants 3 J HH by Esteban, Angel L., Díez, Ernesto, Galache, Maria P., San Fabián, Jesus, Casanueva, Jorge, Contreras, Rubén H.

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Transmission mechanisms of NMR long-range J(13C,19F) scalar couplings in 1-F,4-X-cubanes: a DFT and experimental study by Contreras, RubéN H., Esteban, Ángel L., DÍez, Ernesto, Head, Nicholas J., Della, Ernest W.

“…In order to get insight into transmission mechanisms of the title spin-spin coupling constants, n J(C, F 1 ) couplings (n =  4 , 5) were calculated at the…”
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NMR J(C,C) scalar coupling analysis of the effects of substituents on the keto-enol tautomeric equilibrium in 2-OH-n-X-pyridines. An experimental and DFT study by De Kowalewski, Dora G., Contreras, Rubén H., Díez, Ernesto, Esteban, Angel

“…In order to study the effect of substituents on the preferential keto/enol forms of six mono-substituted 2-OH-pyridines, the energies corresponding to their…”
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Experimental and Theoretical Study of Hyperconjugative Interaction Effects on NMR 1JCH Scalar Couplings by CONTRERAS, Rubén H., ESTEBAN, Ángel L., DíEZ, Ernesto, DELLA, Ernest W., LOCHERT, Ian J., DOS SANTOS, Francisco P., TORMENA, Cláudio F.

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Experimental and Theoretical Study of Hyperconjugative Interaction Effects on NMR 1 J CH Scalar Couplings by Contreras, Rubén H., Esteban, Ángel L., Díez, Ernesto, Della, Ernest W., Lochert, Ian J., dos Santos, Francisco P., Tormena, Cláudio F.

“…Hyperconjugative and electrostatic interactions effects on 1 J CH spin−spin coupling constants (SSCCs) are critically studied from both theoretical and…”
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Experimental and theoretical study of hyperconjugative interaction effects on NMR 1J(CH) scalar couplings by Contreras, Rubén H, Esteban, Angel L, Díez, Ernesto, Della, Ernest W, Lochert, Ian J, Dos Santos, Francisco P, Tormena, Claudio F

“…Hyperconjugative and electrostatic interactions effects on 1J(CH) spin-spin coupling constants (SSCCs) are critically studied from both theoretical and…”
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Experimental and DFT studies on the transmission mechanisms of analogous NMR J CH and J CC couplings in 1‐X‐ and 1‐X‐3‐methylbicyclo[1.1.1]‐pentanes by Contreras, Rubén H., Esteban, Ángel L., Díez, Ernesto, Lochert, Ian J., Della, Ernest W., Tormena, Cláudio F.

“…The main aim of this work is to compare the transmission mechanisms for the Fermi contact term of spin–spin couplings, SSCCs, in series…”
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The spin—orbit/Fermi contact effect on 13 C substituent chemical shifts in 1-halo-bicyclo[1.1.1]pentanes by BARONE, VERÓNICA, CONTRERAS, RUBÉN H., DÍEZ, ERNESTO, ESTEBAN, ANGEL

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Influence ofσ-hyperconjugative interactions on13C substituent chemical shifts: experimental and theoretical study in 1-X,3-CH3-bicyclo[1.1.1]pentanes by Contreras, Rubén H., Esteban, Angel L., Díez, Ernesto, Della, Ernest W., Lochert, Ian J.

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The spin-orbit/Fermi contact effect on 13C substituent chemical shifts in 1-halo-bicyclo[1.1.1]pentanes by BARONE, VERÓNICA, CONTRERAS, RUBÉN H., DÍEZ, ERNESTO, ESTEBAN, ANGEL

“…In the title compounds, the relativistic spin-orbit corrections to 13 C magnetic shielding constants are calculated as a quadratic response to the…”
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Prediction of vicinal proton-proton coupling constants 3 J HH from density functional theory calculations by Díez, Ernesto, Casanueva, Jorge, San Fabián, Jesus, Esteban, Angel L., Galache, Maria P., Barone, Veronica, Peralta, Juan E., Contreras, Rubén H.

“…Vicinal coupling constants 3 J HH have been calculated at the optimized geometries for a series of selected molecules with the aim of developing a practical…”
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Intramolecular surfaces for vicinal proton-proton coupling constants super(3)J sub()HH by Diez, Ernesto, Esteban, Angel L, San Fabian, Jesus, Galache, Maria P, Casanueva, Jorge, Contreras, Ruben H

“…Equations for the intramolecular surfaces of the super(3)J sub()HH coupling constants in ethane, ethylene, and acetylene are formulated, and the corresponding…”
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