Original scientific paper

Total Range of CC Coupling Constants in Diacetylene Derivatives Calculated by the INDO FPT Method

Krystyna Kamienska-Trela ; Institute of Organic Chemistry, Polish Academy of Sciences, 01-224 Warsaw, Kasprzaka 44, Poland
Przemyslaw Gluzinski ; Institute of Organic Chemistry, Polish Academy of Sciences, 01-224 Warsaw, Kasprzaka 44, Poland

Abstract

Theoretical calculations of spin-spin coupling constants between
carbon nuclei (INDO FPT method) for derivatives of diacetylene show that one-bond carbon-carbon coupling constants across the triple, as well as single, CC bonds are strongly dependent on the electronegativity of substituents. The values of J (C,p== C,p),scover a range of 43-233 Hz, while those across the C,p- Cspbond are within 104-176 Hz. The calculations predict that the highest value of J (Csp- C,p) should be found in difluoroacetylene (176 Hz). This is the greatest value which can
be attained by J (CC) across single bonds.

Keywords

Hrčak ID:

177272

URI

https://hrcak.srce.hr/177272

Publication date:

5.11.1986.

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