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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 99, 2001 - Issue 8
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Original Articles

Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants

JUAN E. PERALTA Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, (1428) Buenos Aires, Argentina
,
VERÓNICA BARONE Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, (1428) Buenos Aires, Argentina
,
MARTÍN C. RUIZ DE AZÚA Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, (1428) Buenos Aires, Argentina
&
RUBÉN H. CONTRERAS Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, (1428) Buenos Aires, Argentina
Pages 655-661 | Received 04 Nov 2000, Accepted 15 Nov 2000, Published online: 16 Nov 2009

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MICHAŁ JASZUŃSKI, KENNETH RUUD & TRYGVE HELGAKER. (2003) Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60 . Molecular Physics 101:13, pages 1997-2002.
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DANIELG. ZACCARI, JAMESP. SNYDER, JUANE. PERALTA, OSCARE. TAURIAN, RUBÉNH. CONTRERAS & VERÓNICA BARONE. (2002) Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: 2. The anomeric effects on 1 J (C, H) couplings and its dependence on solvent. Molecular Physics 100:6, pages 705-715.
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Tuan-Anh Nguyen, Marie-José Penouilh, Hélène Cattey, Nadine Pirio, Paul Fleurat-Lessard, Jean-Cyrille Hierso & Julien Roger. (2021) Unsymmetrically Substituted Bis(phosphino)Ferrocenes Triggering Through-Space 31 (P, P′)-Nuclear Spin Couplings and Encapsulating Coinage Metal Cations . Organometallics 40:21, pages 3571-3584.
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Dipali N. Lande & Shridhar P. Gejji. (2016) Cooperative Hydrogen Bonding, Molecular Electrostatic Potentials, and Spectral Characteristics of Partial Thia-Substituted Calix[4]arene Macrocycles. The Journal of Physical Chemistry A 120:37, pages 7385-7397.
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Małgorzata Kauch & Magdalena Pecul. (2014) What Factors Influence the Metal–Proton Spin–Spin Coupling Constants in Mercury- and Cadmium-Substutited Rubredoxin?. The Journal of Physical Chemistry A 118:25, pages 4471-4479.
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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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J.M. Garc?a de la Vega & J. San Fabi?n. 2013. High Resolution NMR Spectroscopy - Understanding Molecules and their Electronic Structures. High Resolution NMR Spectroscopy - Understanding Molecules and their Electronic Structures 161 207 .
Zvi RappoportPeter Rudolf Seidl & Jacques Fernandes Dias. 2010. Patai's Chemistry of Functional Groups. Patai's Chemistry of Functional Groups.
Bernd Wrackmeyer, Zureima García Hernández & Max Herberhold. (2006) 1‐Cyclohepta‐2,4,6‐trienyl‐selanes—a 77 Se NMR study: Indirect nuclear 77 Se 13 C spin–spin coupling constants and application of density functional theory (DFT) calculations . Magnetic Resonance in Chemistry 45:3, pages 198-204.
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Salem El Kharrat, Philippe Laurent & Hubert Blancou. (2006) Novel Synthesis, Reactivity, and Stereochemistry of Substituted 3-Trifluoromethyl- and 3-Perfluoroalkyl-3-phenoxyprop-2-enal. The Journal of Organic Chemistry 71:18, pages 6742-6752.
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Bernd Wrackmeyer. (2005) Indirect Nuclear 77Se?77Se Spin?Spin Coupling Constants. Application of Density Functional Theory (DFT) Calculations. Structural Chemistry 16:1, pages 67-71.
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Jürgen Gräfenstein & Dieter Cremer. (2004) One-electron versus electron–electron interaction contributions to the spin–spin coupling mechanism in nuclear magnetic resonance spectroscopy: Analysis of basic electronic effects. The Journal of Chemical Physics 121:24, pages 12217-12232.
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Petri Tähtinen, Alessandro Bagno, Andreas Koch & Kalevi Pihlaja. (2004) Conformational Analysis of Saturated trans ‐Fused 1,3,2‐Benzoxazaphosphinine 2‐Oxides − DFT Calculation of NMR J (P,H) Coupling Constants . European Journal of Organic Chemistry 2004:23, pages 4921-4930.
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Dora G. de Kowalewski, Ernesto Díez, Angel L. Esteban, Verónica Barone, Juan E. Peralta & Rubén H. Contreras. (2004) Substituent effects on scalar J ( 13 C, 13 C) couplings in pyrimidines. An experimental and DFT study . Magnetic Resonance in Chemistry 42:11, pages 938-943.
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J. San Fabián & A. J. A. Westra Hoekzema. (2004) Vicinal fluorine-fluorine coupling constants: Fourier analysis. The Journal of Chemical Physics 121:13, pages 6268-6276.
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Michael Filatov & Dieter Cremer. (2004) Calculation of indirect nuclear spin–spin coupling constants within the regular approximation for relativistic effects. The Journal of Chemical Physics 120:24, pages 11407-11422.
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Cláudio F. Tormena, Roberto Rittner, Raymond J. Abraham, Ernani A. Basso & Barbara C. Fiorin. (2003) Conformational analysis of fluoroacetoxime and of its O ‐methyl ether by 1 H, 13 C and 15 N NMR and theoretical calculations . Journal of Physical Organic Chemistry 17:1, pages 42-48.
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Verónica Barone, Patricio F. Provasi, Juan E. Peralta, James P. Snyder, Stephan P. A. Sauer & Rubén H. Contreras. (2003) Substituent Effects on Scalar 2 J( 19 F, 19 F) and 3 J( 19 F, 19 F) NMR Couplings:  A Comparison of SOPPA and DFT Methods . The Journal of Physical Chemistry A 107:23, pages 4748-4754.
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Kenneth Ruud, Luca Frediani, Roberto Cammi & Benedetta Mennucci. (2003) Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach. International Journal of Molecular Sciences 4:3, pages 119-134.
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Daniel Zaccari, Verónica Barone, Juan Peralta, Rubén Contreras, Oscar Taurian, Ernesto Díez & Angel Esteban. (2003) Solvent Effects on Nuclear Magnetic Resonance 2J(C,Hf) and 1J(C,Hf) Spin–Spin Coupling Constants in Acetaldehyde. International Journal of Molecular Sciences 4:3, pages 93-106.
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Leonid B. Krivdin. (2003) Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 2. Strained polycarbocycles. Magnetic Resonance in Chemistry 41:2, pages 91-101.
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RUBÉN H. CONTRERAS, VERÓNICA BARONE, JULIO C. FACELLI & JUAN E. PERALTA. 2003. 167 260 .
Juha Vaara, Jukka Jokisaari, Roderick E. Wasylishen & David L. Bryce. (2002) Spin–spin coupling tensors as determined by experiment and computational chemistry. Progress in Nuclear Magnetic Resonance Spectroscopy 41:3-4, pages 233-304.
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Verónica Barone, Juan E. Peralta, Rubén H. Contreras & James P. Snyder. (2002) DFT Calculation of NMR J FF Spin−Spin Coupling Constants in Fluorinated Pyridines . The Journal of Physical Chemistry A 106:23, pages 5607-5612.
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Leonid B. Krivdin, Stephan P. A. Sauer, Juan E. Peralta & Rubén H. Contreras. (2002) Non‐empirical calculations of NMR indirect carbon–carbon coupling constants: 1. Three‐membered rings. Magnetic Resonance in Chemistry 40:3, pages 187-194.
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Steven J. Wilkens, William M. Westler, John L. Markley & Frank Weinhold. (2001) Natural J -Coupling Analysis:  Interpretation of Scalar J -Couplings in Terms of Natural Bond Orbitals . Journal of the American Chemical Society 123:48, pages 12026-12036.
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Verónica Barone, Juan E. Peralta, Rubén H. Contreras, Anton V. Sosnin & Leonid B. Krivdin. (2001) Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an α‐nitrogen atom on 1 J (C,C) couplings . Magnetic Resonance in Chemistry 39:10, pages 600-606.
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Juan E. Peralta, Verónica Barone, Rubén H. Contreras, Daniel G. Zaccari & James P. Snyder. (2001) Through-Bond and Through-Space J FF Spin−Spin Coupling in Peridifluoronaphthalenes:  Accurate DFT Evaluation of the Four Contributions . Journal of the American Chemical Society 123:37, pages 9162-9163.
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