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Carbon-carbon [nJ(CO, C)] and carbon-fluorine coupling constants [nJ(CF)] of ortho-substituted benzoic acids and acid fluorides: INDO-SOS calculations and evaluation of rotational effects by Poul Erik Hansen; Arne Berg; Kjeld Schaumburg is a Chemistry article available to read on EtoBox.

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Carbon4arbon coupling constants, "J(C=O, C) were determined for o-alkylbenzoic acids and benzoyl fluorides and carbon-fluorine coupling constants, "J(CF), were determined for the fluorides. INDO-SOS calculations showed promise for estimating factors that influence the coupling constants, and experimental and theoretical arguments were used in the evaluation of these factors. The coupling constants were investigated for use as parameters in determing the orientation of the acid fluoride group. Through-space contributions to carbon-carbon couplings were considered. "C chemical shifts are briefly discussed in relation to the anisotropy and conformation of the carboxyl and alkyl groups. KEY WORDS Carbon-carbon Coupling constants Carbon-fluorine coupling constants Theoretical INDO SOS calculations Stereochemical effects Conformational effects "C chemical shifts o-Alkylbenzoic acids o-Alkylbenzoyl fluorides.

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Author

Poul Erik Hansen; Arne Berg; Kjeld Schaumburg

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; John Wiley and Sons Ltd; Wiley (ISSN 0749-1581)

Published

1987

Language

EN

Field

Chemistry (Physical Sciences)