Search Results - "ESTEBAN, Ángel L."

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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Vicinal NMR Proton−Proton Coupling Constants. An NBO Analysis by Esteban, Angel L, Galache, Maria P, Mora, Francisco, Díez, Ernesto, Casanueva, Jorge, San Fabián, Jesús, Barone, Verónica, Peralta, Juan E, Contreras, Ruben H

“…A method of natural bond orbital (NBO) interactions between bonds and antibonds, σm → , has been developed for analyzing vicinal proton−proton coupling…”
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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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Influence of σ-hyperconjugative interactions on 13C 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.

“…13C chemical shifts were measured for 18 1‐X,3‐CH3‐bicyclo[1.1.1]pentanes and the corresponding 13C substituent chemical shifts (SCSs) were compared with those…”
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Substituent effects on scalar J(13C, 13C) couplings in pyrimidines. An experimental and DFT study by de Kowalewski, Dora G., Díez, Ernesto, Esteban, Angel L., Barone, Verónica, Peralta, Juan E., Contreras, Rubén H.

“…One‐ two‐ and three 13C, 13C (n = 1, 2, 3) scalar couplings, nJ(C,C) in a set of pyrimidine derivatives were studied both experimentally at natural abundance…”
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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 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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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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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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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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Vibrational contributions to vicinal proton-proton coupling constants 3JHH by Esteban, Angel Luis, Diez, Ernesto, Galache, Maria P., Sanfabian, Jesus, Casanueva, Jorge, Contreras, Rubén

“…Vibrational contributions to the 3JHH coupling of 6 mono- and 5 1,1-di-substituted ethanes, 3 monosubstituted cyclohexanes, 3 norbornane type molecules, and 11…”
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ASIS effect for tetrahydroselenophene by Esteban, Angel L, Diez, Ernesto

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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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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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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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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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