Conformational Analysis of [60]PCBM via Second-Order Proton NMR Spin–Spin Coupling Effects

Tong Liu; Isaac Abrahams; T. John S. Dennis

doi:10.1021/acs.jpclett.0c01421

Conformational Analysis of [60]PCBM via Second-Order Proton NMR Spin–Spin Coupling Effects

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c01421 ◽

2020 ◽

Vol 11 (14) ◽

pp. 5397-5401

Author(s):

Tong Liu ◽

Isaac Abrahams ◽

T. John S. Dennis

Keyword(s):

Conformational Analysis ◽

Proton Nmr ◽

Second Order ◽

Spin Coupling ◽

Coupling Effects ◽

Spin Spin Coupling

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Faraday communications. Carbon–halogen second-order quadrupolar and indirect spin–spin coupling effects in high-resolution solid-state13C NMR spectra of halobenzenes

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9949003729 ◽

1994 ◽

Vol 90 (24) ◽

pp. 3729-3730 ◽

Cited By ~ 12

Author(s):

Abil E. Aliev ◽

Kenneth D. M. Harris ◽

Patrick J. Barrie ◽

Stéphanie Camus

Keyword(s):

High Resolution ◽

Nmr Spectra ◽

Second Order ◽

Spin Coupling ◽

Coupling Effects ◽

Spin Spin Coupling

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ChemInform Abstract: Carbon-Halogen Second-Order Quadrupolar and Indirect Spin-Spin Coupling Effects in High-Resolution Solid-State 13C NMR Spectra of Halobenzenes.

ChemInform ◽

10.1002/chin.199524030 ◽

2010 ◽

Vol 26 (24) ◽

pp. no-no

Author(s):

A. E. ALIEV ◽

K. D. M. HARRIS ◽

P. J. BARRIE ◽

S. CAMUS

Keyword(s):

Solid State ◽

High Resolution ◽

13C Nmr ◽

Nmr Spectra ◽

Second Order ◽

Spin Coupling ◽

13C Nmr Spectra ◽

Coupling Effects ◽

Spin Spin Coupling ◽

Solid State 13C Nmr

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Conformational analysis and stereochemical dependences of 31 P-1 H spin-spin coupling constants of bis(2-phenethyl)vinylphosphine and related phosphine chalcogenides

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2386 ◽

2009 ◽

Vol 47 (4) ◽

pp. 288-299 ◽

Cited By ~ 19

Author(s):

Sergey V. Fedorov ◽

Leonid B. Krivdin ◽

Yury Yu. Rusakov ◽

Igor A. Ushakov ◽

Natalia V. Istomina ◽

...

Keyword(s):

Conformational Analysis ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Phosphine Chalcogenides

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Unresolvable long range spin-spin coupling as a source of systematic error in proton NMR total bandshape analysis

Organic Magnetic Resonance ◽

10.1002/mrc.1270070702 ◽

1975 ◽

Vol 7 (7) ◽

pp. 307-308 ◽

Cited By ~ 11

Author(s):

Torbjörn Drakenberg ◽

Robert E. Carter

Keyword(s):

Systematic Error ◽

Long Range ◽

Proton Nmr ◽

Spin Coupling ◽

Spin Spin Coupling

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Conformational analysis and diastereotopic assignments in the series of selenium-containing heterocycles by means of 77Se-1H spin-spin coupling constants: a combined theoretical and experimental study

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2760 ◽

2011 ◽

Vol 49 (7) ◽

pp. 389-398 ◽

Cited By ~ 31

Author(s):

Yury Yu. Rusakov ◽

Leonid B. Krivdin ◽

Vladimir A. Potapov ◽

Maxim V. Penzik ◽

Svetlana V. Amosova

Keyword(s):

Experimental Study ◽

Conformational Analysis ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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NMR spectra, MO calculations of spin-spin coupling constants and conformational analysis of substituted 1,3-dioxolanes

Organic Magnetic Resonance ◽

10.1002/mrc.1270130105 ◽

1980 ◽

Vol 13 (1) ◽

pp. 17-25 ◽

Cited By ~ 4

Author(s):

Rois Benassi ◽

Luisa Schenetti ◽

Ferdinando Taddei ◽

Luigi Villa ◽

Vincenzo Ferri

Keyword(s):

Conformational Analysis ◽

Nmr Spectra ◽

Coupling Constants ◽

Spin Coupling ◽

Mo Calculations ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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ChemInform Abstract: CONFORMATIONAL ANALYSIS OF 1,4-CYCLOHEXADIENES. CARBON-PROTON SPIN-SPIN COUPLING CONSTANTS IN DIHYDROAROMATIC CARBOXYLIC ACIDS

Chemischer Informationsdienst ◽

10.1002/chin.197715046 ◽

1977 ◽

Vol 8 (15) ◽

pp. no-no

Author(s):

J. L. MARSHALL ◽

L. G. FAEHL ◽

C. R. JUN. MCDANIEL ◽

N. D. LEDFORD

Keyword(s):

Conformational Analysis ◽

Carboxylic Acids ◽

Proton Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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13C-13C spin-spin coupling constants in structural studies: XL. Conformational analysis of N-vinylpyrroles

Russian Journal of Organic Chemistry ◽

10.1134/s1070428007060140 ◽

2007 ◽

Vol 43 (6) ◽

pp. 880-887 ◽

Cited By ~ 8

Author(s):

Yu. Yu. Rusakov ◽

L. B. Krivdin ◽

E. Yu. Shmidt ◽

A. M. Vasil’tsov ◽

A. I. Mikhaleva ◽

...

Keyword(s):

Conformational Analysis ◽

Coupling Constants ◽

Spin Coupling ◽

Structural Studies ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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ChemInform Abstract: A COMBINED STUDY OF VICINAL AND GEMINAL CARBON-PROTON SPIN-SPIN COUPLING CONSTANTS AS A TOOL IN CONFORMATIONAL ANALYSIS. THE CONFORMATION OF 2,6-DICHLORO-1,4-OXATHIANES

Chemischer Informationsdienst ◽

10.1002/chin.198017068 ◽

1980 ◽

Vol 11 (17) ◽

Author(s):

T. SPOORMAKER ◽

M. J. A. DE BIE

Keyword(s):

Conformational Analysis ◽

Proton Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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On the Convergence of the Calculated Spin-spin Coupling Constant of HD

Zeitschrift für Naturforschung A ◽

10.1515/zna-1979-1002 ◽

1979 ◽

Vol 34 (10) ◽

pp. 1158-1159

Author(s):

H. P. Trivedi

Keyword(s):

Cross Coupling ◽

Second Order ◽

The Self ◽

Spin Coupling ◽

Coupling Constant ◽

Spin Coupling Constant ◽

Coupling Energy ◽

Order Energy ◽

The Cross ◽

Spin Spin Coupling

Abstract It is shown that the concurrence of the results obtained by varying the self coupling energy, the total second order energy and the cross coupling energy independently can be readily accomplished. In addition, it is possible to arrange to obtain any pre-specified value for the coupling constant. On this basis it is suggested that it might be dangerous to construe the concurrence of calculated results as an indication of convergence in practice.

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