Chemical Shifts and Coupling Constants in Copper (I)-Compounds by 63Cu and 65Cu FT-NMR Studies

Using 63Cu and 65Cu FT NMR, chemical shifts and large indirect spin-spin-coupling constants with phosphorus were measured in dissolved copper (I) compounds. The nuclear magnetic shielding constants derived from the chemical shifts were given in the atomic reference scale. No isotope effect for spin-spin-coupling constants was found.

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A successful DFT calculation of carbon-13 NMR chemical shifts and carbon–fluorine spin–spin coupling constants in (η6-fluoroarene)tricarbonylchromium complexes

RSC Advances ◽

10.1039/c4ra01249f ◽

2014 ◽

Vol 4 (52) ◽

pp. 27290-27296 ◽

Cited By ~ 8

Author(s):

Adam Gryff-Keller ◽

Przemysław Szczeciński

Keyword(s):

Dft Calculation ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Dft Methods ◽

Nmr Chemical Shifts ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Tricarbonylchromium Complexes

Carbon-13 isotropic shielding constants and C–F spin–spin coupling constants for fluorobenzene, 3- and 4-dimethylaminofluorobenzene as well as for their tricarbonylchromium complexes have been calculated using DFT methods.

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Semiempirical calculation of 29Si NMR chemical shifts and 29Si-13C spin-spin coupling constants in some substituted bridgehead polycycloalkanes

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)80021-9 ◽

1994 ◽

Vol 304 (3) ◽

pp. 247-254 ◽

Cited By ~ 9

Author(s):

D. Kovaček ◽

Z.B. Maksić ◽

S. Elbel ◽

J. Kudnig

Keyword(s):

Chemical Shifts ◽

Semiempirical Calculation ◽

Coupling Constants ◽

Spin Coupling ◽

29Si Nmr ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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A Complete Set of NMR Chemical Shifts and Spin−Spin Coupling Constants forl-Alanyl-l-alanine Zwitterion and Analysis of Its Conformational Behavior

Journal of the American Chemical Society ◽

10.1021/ja0552343 ◽

2005 ◽

Vol 127 (48) ◽

pp. 17079-17089 ◽

Cited By ~ 23

Author(s):

Petr Bouř ◽

Miloš Buděšínský ◽

Vladimír Špirko ◽

Josef Kapitán ◽

Jaroslav Šebestík ◽

...

Keyword(s):

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Conformational Behavior ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Complete Set ◽

Spin Spin Coupling

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H2 O, H2 , HF, F2 and F2 O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2500 ◽

2009 ◽

Vol 47 (11) ◽

pp. 959-970 ◽

Cited By ~ 28

Author(s):

Teobald Kupka

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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An ab initio study of NMR chemical shifts and spin-spin coupling constants of bicyclobutane

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0378-2 ◽

2002 ◽

Vol 108 (4) ◽

pp. 240-245 ◽

Cited By ~ 13

Author(s):

Michal Jaszuński ◽

Grigory Dolgonos ◽

Helena Dodziuk

Keyword(s):

Ab Initio ◽

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

Ab Initio Study ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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1H and13C NMR chemical shifts and spin-spin coupling constants intrans- andcis-decalins

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1598 ◽

2005 ◽

Vol 43 (8) ◽

pp. 639-646 ◽

Cited By ~ 9

Author(s):

Helena Dodziuk ◽

Michał Jaszuński ◽

Wojciech Schilf

Keyword(s):

Chemical Shifts ◽

Coupling Constants ◽

Spin Coupling ◽

1H And13c Nmr ◽

Nmr Chemical Shifts ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Ab initio study of the nuclear spin—spin coupling constants and magnetic shielding constants in silicon derivatives via the equations-of-motion method

Chemical Physics ◽

10.1016/0301-0104(86)85099-6 ◽

1986 ◽

Vol 103 (1) ◽

pp. 29-33 ◽

Cited By ~ 35

Author(s):

G. Fronzoni ◽

V. Galasso

Keyword(s):

Nuclear Spin ◽

Equations Of Motion ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Ab Initio Study ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Motion Method

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Deuterium isotope effects on the 119Sn shielding constants and spin–spin coupling constants in stannane and the stannonium cation

Canadian Journal of Chemistry ◽

10.1139/v87-250 ◽

1987 ◽

Vol 65 (7) ◽

pp. 1469-1473 ◽

Cited By ~ 14

Author(s):

Kevin L. Leighton ◽

Roderick E. Wasylishen

Keyword(s):

Isotope Effect ◽

Isotope Effects ◽

Coupling Constants ◽

Spin Coupling ◽

Chemical Shielding ◽

Equilibrium Bond Length ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Deuterium Isotope Effects ◽

Spin Spin Coupling

Deuterium induced isotope effects on the 119Sn chemical shielding constants have been measured for stannane and the stannonium cation; they are found to be approximately −0.403 ppm/D and −0.05 ppm/D respectively. The 119Sn shifts in the series SnDnH4−n (n ≤ 4) deviate from additivity as predicted by Jameson and Osten. The primary and secondary isotope effects on Sn–H spin–spin coupling for stannane were obtained and are −2.8 Hz and −1.7 Hz respectively. The primary isotope effect for Sn–H spin–spin coupling for the stannonium cation was found to be −11.6 ± 7 Hz; an accurate value for the secondary isotope effect on the spin–spin coupling could not be obtained. The derivative of the 119Sn shielding constant and J (Sn,H) with respect to extensions in the equilibrium bond length have been calculated for stannane.

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