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Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 104, 2006 - Issue 4

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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

RubéN H. Contreras Departamento de Física, FCEyN, Universidad de Buenos Aires, Ciudad Universitaria, P. 1 and CONICET (C1428EHA) Buenos Aires, ArgentinaCorrespondence[email protected]

Ángel L. Esteban Departamento de Química Física, Universidad de Alicante, Apartado 99, E-03080 Alicante, Spain

Ernesto DÍez Departamento de Química Física Aplicada, Facultad de Ciencias, C2, Universidad Autónoma de Madrid, E-28049 Madrid, Spain

Nicholas J. Head Department of Chemistry, School of Physical Sciences, Flinders University, Bedford Park, South Australia 5042, Australia

Ernest W. Della Department of Chemistry, School of Physical Sciences, Flinders University, Bedford Park, South Australia 5042, Australia

Pages 485-492 | Received 17 May 2005, Accepted 27 Jul 2005, Published online: 20 Aug 2006

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https://doi.org/10.1080/00268970500276499

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Stepan A. Ukhanev, Sergei V. Fedorov, Yuriy Y. Rusakov, Irina L. Rusakova & Leonid B. Krivdin. (2023) Computational protocols for the 19F NMR parameters. Part 2: Fluorobenzenes. Journal of Fluorine Chemistry 266, pages 110093.
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Rodrigo A. Cormanich, Roberto Rittner, David O'Hagan & Michael Bühl. (2016) Inter- and intramolecular CF···co interactions on aliphatic and cyclohexane carbonyl derivatives. Journal of Computational Chemistry 37:1, pages 25-33.
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Kiplangat Sutter, Gustavo A. Aucar & Jochen Autschbach. (2015) Analysis of Proton NMR in Hydrogen Bonds in Terms of Lone-Pair and Bond Orbital Contributions. Chemistry - A European Journal 21:50, pages 18138-18155.
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Rubén H. Contreras, Tomás Llorente, Lucas Colucci Ducati & Cláudio Francisco Tormena. (2014) Revisiting NMR Through-Space J FF Spin–Spin Coupling Constants for Getting Insight into Proximate F---F Interactions . The Journal of Physical Chemistry A 118:27, pages 5068-5075.
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Jean-Cyrille Hierso. (2014) Indirect Nonbonded Nuclear Spin–Spin Coupling: A Guide for the Recognition and Understanding of “Through-Space” NMR J Constants in Small Organic, Organometallic, and Coordination Compounds . Chemical Reviews 114:9, pages 4838-4867.
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Rubén H. Contreras, M.B. Ferraro, Martin C. Ruiz de Azúa & Gustavo A. Aucar. 2013. High Resolution NMR Spectroscopy - Understanding Molecules and their Electronic Structures. High Resolution NMR Spectroscopy - Understanding Molecules and their Electronic Structures 9 39 .

Giacomo Saielli, Riccardo Bini & Alessandro Bagno. 2013. Vincenzo Barone. Vincenzo Barone 41 52 .

Rubén H. Contreras, Lucas C. Ducati & Cláudio F. Tormena. (2012) Critical analysis of the through-space transmission of NMR JFH spin-spin coupling constants. International Journal of Quantum Chemistry 112:19, pages 3158-3163.
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Lucas C. Ducati, Rubén H. Contreras & Cláudio F. Tormena. (2012) Unexpected Geometrical Effects on Paramagnetic Spin–Orbit and Spin–Dipolar 2 J FF Couplings . The Journal of Physical Chemistry A 116:20, pages 4930-4933.
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Giacomo Saielli, Riccardo Bini & Alessandro Bagno. (2012) Computational 19F NMR. 1. General features. Theoretical Chemistry Accounts 131:3.
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Nilamoni Nath, Lokesh & Nagarajarao Suryaprakash. (2012) Measurement and Applications of Long-Range Heteronuclear Scalar Couplings: Recent Experimental and Theoretical Developments. ChemPhysChem 13:3, pages 645-660.
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Denize C. Favaro, Lucas C. Ducati, Francisco P. dos Santos, Rubén H. Contreras & Cláudio F. Tormena. (2011) Stereochemical Dependence of 3 J CH Coupling Constants in 2-Substituted 4- t -Butyl-cyclohexanone and Their Alcohol Derivatives . The Journal of Physical Chemistry A 115:50, pages 14539-14545.
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Ion Ghiviriga, Lianhao Zhang, Henry Martinez, Rubén H. Contreras, Cláudio F. Tormena, Laura Nodin & William R. DolbierJrJr. (2011) 19 F chemical shifts, coupling constants and conformational preferences in monosubstituted perfluoroparacyclophanes . Magnetic Resonance in Chemistry 49:3, pages 93-105.
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Rubén H. Contreras, Francisco P. dos Santos, Lucas C. Ducati & Cláudio F. Tormena. (2010) Difference between 2JC2H3 and 2JC3H2 spin-spin couplings in heterocyclic five- and six-membered rings as a probe for studying σ-ring currents: a quantum chemical analysis. Magnetic Resonance in Chemistry 48:S1, pages S151-S158.
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R. H. Contreras, R. Suardíaz, C. Pérez, R. Crespo-Otero, J. San Fabián & J. M. García de la Vega. (2010) NMR spin-spin coupling constants and hyperconjugative interactions. International Journal of Quantum Chemistry 110:3, pages 532-539.
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Rubén H. Contreras, Gustavo Gotelli, Lucas C. Ducati, Thais M. Barbosa & Cláudio F. Tormena. (2009) Analysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of 31 P Lone Pairs . The Journal of Physical Chemistry A 114:2, pages 1044-1051.
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Rubén H. Contreras, Tomás Llorente, Gabriel I. Pagola, Manuel G. Bustamante, Enrique E. Pasqualini, Juan I. Melo & Cláudio F. Tormena. (2009) Qualitative Study of Substituent Effects on NMR 15 N and 17 O Chemical Shifts . The Journal of Physical Chemistry A 113:36, pages 9874-9880.
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Rubén H. Contreras, Patricio F. Provasi, Francisco P. dos Santos & Cláudio F. Tormena. (2008) Stereochemical dependence of NMR geminal spin–spin coupling constants . Magnetic Resonance in Chemistry 47:2, pages 113-120.
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J. Autschbach & S. Zheng. 2009. 1 95 .

Susimaire Pedersoli, Cláudio F. Tormena, Francisco P. dos Santos, Rubén H. Contreras & Roberto Rittner. (2008) Stereochemical behavior of 1JCH and 2JCH NMR coupling constants in α-substituted acetamides. Journal of Molecular Structure 891:1-3, pages 508-513.
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R. H. Contreras, R. Suardíaz, C. Pérez, R. Crespo-Otero, J. San Fabián & J. M. García de la Vega. (2008) Karplus Equation for 3 J HH Spin−Spin Couplings with Unusual 3 J (180°) < 3 J (0°) Relationship . Journal of Chemical Theory and Computation 4:9, pages 1494-1500.
Crossref

Carlos Pérez, Reynier Suardíaz, Pedro J. Ortiz, Rachel Crespo-Otero, Gloria M. Bonetto, José A. Gavín, José M. García de la Vega, Jesús San Fabián & Rubén H. Contreras. (2008) On the unusual 2 J C 2 H f coupling dependence on syn / anti CHO conformation in 5-X-furan-2-carboxaldehydes . Magnetic Resonance in Chemistry 46:9, pages 846-850.
Crossref

Susimaire Pedersoli, Francisco P. dos Santos, Roberto Rittner, Rubén H. Contreras & Cláudio F. Tormena. (2008) NMR spin‐spin couplings involving nuclei in the neighborhood of a carbonyl group. 3 J CH couplings in α‐substituted acetamides . Magnetic Resonance in Chemistry 46:3, pages 202-205.
Crossref

Jochen Autschbach. (2007) Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants. The Journal of Chemical Physics 127:12.
Crossref

Rubén H. Contreras, Ángel L. Esteban, Ernesto Díez, Ian J. Lochert, Ernest W. Della & Cláudio F. Tormena. (2007) Experimental and DFT studies on the transmission mechanisms of analogous NMRJCH andJCC couplings in 1-X- and 1-X-3-methylbicyclo[1.1.1]-pentanes. Magnetic Resonance in Chemistry 45:7, pages 572-577.
Crossref

Dieter Cremer & Jürgen Gräfenstein. (2007) Calculation and analysis of NMR spin–spin coupling constants. Phys. Chem. Chem. Phys. 9:22, pages 2791-2816.
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Leonid B. Krivdin & Rubén H. Contreras. 2007. 133 245 .

Patricio F. Provasi & Stephan P. A. Sauer. (2006) On the Angular Dependence of the Vicinal Fluorine−Fluorine Coupling Constant in 1,2-Difluoroethane: Deviation from a Karplus-like Shape. Journal of Chemical Theory and Computation 2:4, pages 1019-1027.
Crossref

Rubén H. ContrerasÁngel L. EstebanErnesto DíezErnest W. DellaIan J. LochertFrancisco P. dos SantosCláudio F. Tormena. (2006) Experimental and Theoretical Study of Hyperconjugative Interaction Effects on NMR 1 J CH Scalar Couplings . The Journal of Physical Chemistry A 110:12, pages 4266-4275.
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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

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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