Karplus Equation for 3JHH Spin−Spin Couplings with Unusual 3J(180°) < 3J(0°) Relationship

R. H. Contreras; R. Suardíaz; C. Pérez; R. Crespo-Otero; J. San Fabián; J. M. García de la Vega

doi:10.1021/ct800145h

Karplus Equation for 3JHH Spin−Spin Couplings with Unusual 3J(180°) < 3J(0°) Relationship

Journal of Chemical Theory and Computation ◽

10.1021/ct800145h ◽

2008 ◽

Vol 4 (9) ◽

pp. 1494-1500 ◽

Cited By ~ 10

Author(s):

R. H. Contreras ◽

R. Suardíaz ◽

C. Pérez ◽

R. Crespo-Otero ◽

J. San Fabián ◽

...

Keyword(s):

Karplus Equation

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The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

Molecular Physics ◽

10.1080/00268970010000999 ◽

2000 ◽

Vol 98 (23) ◽

pp. 1981-1990 ◽

Cited By ~ 1

Author(s):

Martin Grayson, Stephan P. A. Sauer

Keyword(s):

Second Order ◽

Karplus Equation ◽

Polarization Propagator ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Conformational analysis of functionalized sultines by nuclear magnetic resonance and x-ray crystallography. Application of a generalized Karplus equation

Journal of the American Chemical Society ◽

10.1021/ja00354a037 ◽

1983 ◽

Vol 105 (16) ◽

pp. 5406-5414 ◽

Cited By ~ 9

Author(s):

C. A. G. Haasnoot ◽

R. M. J. Liskamp ◽

P. A. W. Van Dael ◽

J. H. Noordik ◽

H. C. J. Ottenheijm

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Conformational Analysis ◽

Karplus Equation ◽

X Ray ◽

X Ray Crystallography ◽

Nuclear Magnetic

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Computational Protocol to Evaluate Side-Chain Vicinal Spin–Spin Coupling Constants and Karplus Equation in Amino Acids: Alanine Dipeptide Model

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00131 ◽

2019 ◽

Vol 15 (7) ◽

pp. 4252-4263

Author(s):

J. San Fabián ◽

S. Omar ◽

J. M. García de la Vega

Keyword(s):

Amino Acids ◽

Coupling Constants ◽

Spin Coupling ◽

Side Chain ◽

Karplus Equation ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Alanine Dipeptide ◽

Computational Protocol

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ChemInform Abstract: Conformational Analysis of Charged Flexible Molecules in Water by Application of a New Karplus Equation Combined with MM2 Computations: Conformations of Carnitine and Acetylcarnitine.

ChemInform ◽

10.1002/chin.198713049 ◽

1987 ◽

Vol 18 (13) ◽

Author(s):

W. J. COLUCCI ◽

R. D. GANDOUR ◽

E. A. MOOBERRY

Keyword(s):

Conformational Analysis ◽

Karplus Equation ◽

Flexible Molecules

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Relationship between proton-proton nmr coupling constants and substituent electronegativities. III. Conformational analysis of proline rings in solution using a generalized Karplus equation

Biopolymers ◽

10.1002/bip.1981.360200610 ◽

1981 ◽

Vol 20 (6) ◽

pp. 1211-1245 ◽

Cited By ~ 97

Author(s):

C. A. G. Haasnoot ◽

F. A. A. M. De Leeuw ◽

H. P. M. De Leeuw ◽

C. Altona

Keyword(s):

Conformational Analysis ◽

Proton Nmr ◽

Coupling Constants ◽

Proton Proton ◽

Karplus Equation

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Relationship between proton—proton NMR coupling constants and substituent electronegativities. IV—An extended karplus equation accounting for interactions between substituents and its application to coupling constant data calculated by the Extended Hückel method

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1260270608 ◽

1989 ◽

Vol 27 (6) ◽

pp. 556-563 ◽

Cited By ~ 65

Author(s):

Lambertus A. Donders ◽

Franciscus A. A. M. De Leeuw ◽

Cornelis Altona

Keyword(s):

Proton Nmr ◽

Coupling Constants ◽

Coupling Constant ◽

Proton Proton ◽

Karplus Equation ◽

Extended Hückel ◽

Extended Hückel Method ◽

Hückel Method

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Conformational Analysis. Part XVII. A Simple Application of the Karplus Equation to Study the Preferred Conformations of the Ethyl Group in Some Alkylsubstituted 4-Ethyl-1,3-oxathiolanes.

Acta Chemica Scandinavica ◽

10.3891/acta.chem.scand.31b-0895 ◽

1977 ◽

Vol 31b ◽

pp. 895-898 ◽

Cited By ~ 2

Author(s):

Kalevi Pihlaja ◽

Timo Nurmi ◽

Paavo Pasanen ◽

Olof Theander ◽

L. Nørskov ◽

...

Keyword(s):

Conformational Analysis ◽

Simple Application ◽

Karplus Equation ◽

Ethyl Group

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Conformational analysis of charged flexible molecules in water by application of a new Karplus equation combined with MM2 computations: conformations of carnitine and acetylcarnitine

Journal of the American Chemical Society ◽

10.1021/ja00283a001 ◽

1986 ◽

Vol 108 (23) ◽

pp. 7141-7147 ◽

Cited By ~ 34

Author(s):

William J. Colucci ◽

Richard D. Gandour ◽

Edward A. Mooberry

Keyword(s):

Conformational Analysis ◽

Karplus Equation ◽

Flexible Molecules

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Isomérie Z-E des spirochromènes oxa- et thiazolidiniques-1,3 à deux atomes de carbone asymétriques. Comparaison avec les spirochromènes oxa- et thiaziniques-1,3 homologues

Canadian Journal of Chemistry ◽

10.1139/v82-379 ◽

1982 ◽

Vol 60 (21) ◽

pp. 2635-2643 ◽

Cited By ~ 1

Author(s):

Michel Maguet ◽

Yves Poirier ◽

Robert Guglielmetti

Keyword(s):

The Other ◽

Karplus Equation ◽

Other Hand ◽

Asymmetric Carbon

The synthesis of oxa- and thiazolidine-1,3 spirochromenes with two asymmetric carbon atoms in an α position to oxygen or sulphur leads generally to a mixture of two diastereoisomers for which the Z configuration is predominant. Examination of Dreiding models and application of the Karplus equation allow a good solution of this problem. On the other hand, only one isomer exists in the 2,4,5,6-tetrahydro oxa- or thiazine-1,3 homolog compounds. The study of the geometry of the aza ring proves then that the configuration may be Z or E according to whether one of the asymmetric carbon atoms is in an α or β position to oxygen or sulphur.

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