Natural bond orbital dissection of fluorine-fluorine through-space NMR coupling (JF,F) in polycyclic organic molecules

被引：63

作者：

Peralta, JE

Conteras, RH ^{[1
]}

Snyder, JP

机构：

[1] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Fis, RA-1428 Buenos Aires, DF, Argentina

[2] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

来源：

CHEMICAL COMMUNICATIONS | 2000年 / 20期

关键词：

D O I：

10.1039/b006283i

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A new approach to deconvolute DFT and ab initio Fermi contact-derived NMR coupling constants into conceptually familiar localized orbital contributions (NJC analysis) is exemplified by analysis of through-space J(F,F) couplings in a few illustrative cases.

引用

页码：2025 / 2026

页数：2

共 47 条

[41] PROTON, C-13 AND F-19 NMR-STUDIES OF N-ALKYL-8-FLUOROQUINOLINIUM HALIDES - RELATIVE SIGNS OF THROUGH-SPACE H-1-F-19 AND C-13-F-19 COUPLING-CONSTANTS
BARFIELD, M
WALTER, SR
CLARK, KA
GRIBBLE, GW
HADEN, KW
KELLY, WJ
LEHOULLIER, CS
ORGANIC MAGNETIC RESONANCE, 1982, 20 (02): : 92 - 101
[42] CLEAVAGE OF RING TRIMER [(CF3)2PBH2]3 BY TRIMETHYLAMINE OR BY TRIMETHYLPHOSPHINE - NEUTRAL AND IONIC COMPLEX PRODUCTS AND THEIR BORANE(3) COMPLEXES - EVIDENCE FOR F-P THROUGH-SPACE NMR COUPLING
BURG, AB
INORGANIC CHEMISTRY, 1978, 17 (03) : 593 - 599
[43] STEREOSPECIFIC SPIN-SPIN COUPLING BETWEEN HYDROXYL PROTONS AND F-19 NUCLEI IN ORTHO-FLUOROPHENOL, META-FLUOROPHENOL AND PARA-FLUOROPHENOL DERIVATIVES - THROUGH-SPACE INTERACTIONS VIA HYDROGEN-BOND
ROWBOTHAM, JB
SMITH, M
SCHAEFER, T
CANADIAN JOURNAL OF CHEMISTRY, 1975, 53 (07) : 986 - 992
[44] Regioselective synthesis and through-space 13C-19F spin-spin coupling NMR of new tetracyclic 3-(trifluoromethyl)-spiro(chromen[4,3-c]pyrazole-4,1′-cycloalkanes)
Bonacorso, Helio G.
Garcia, Fabio D.
Belo, Chaiene R.
Tier, Aniele Z.
Frizzo, Clarissa P.
Martins, Marcos A. P.
Zanatta, Nilo
JOURNAL OF FLUORINE CHEMISTRY, 2014, 166 : 44 - 51
[45] Variable-temperature 19F NMR and theoretical study of 1,9- and 1,7-C60F(CF3) and Cs- and C1-C60F17(CF3):: Hindered CF3 rotation and through-space JFF coupling
Kareev, IE
Quiñones, GS
Kuvychko, IV
Khavrel, PA
Ioffe, IN
Goldt, IV
Lebedkin, SF
Seppelt, K
Strauss, SH
Boltalina, OV
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (32) : 11497 - 11504
[46] Experimental evidence for intramolecular attractive nonbonded C-F•••H-C interactions in 2′,3′-dideoxy-4′-(fluoromethyl)nucleosides -: Through-space JCF and JHF NMR coupling constants, correlation with empirical parameters of solvent polarity and single-crystal X-ray structures
Mele, A
Vergani, B
Viani, F
Meille, SV
Farina, A
Bravo, P
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 1999, 1999 (01) : 187 - 196
[47] Through-Bond and Through-Space Interactions of Substituents and the Nonlinearity of X-C Y Linkages II. Comparative Theoretical Study of Molecules Involving Triply Bonded Atoms of the Type CH3C CX (X = H, F, Cl, CN), YCZ(2) (Y = H-2, O, F-2, Cl-2 and Z = CN), and CX3Y (X = H, F and Y = CN, NC)
Dakkouri, Marwan
STRUCTURAL CHEMISTRY, 1990, 1 (2-3) : 179 - 193

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