Small Carbon-Carbon Couplings in Monosubstituted Benzenes - Their Signs and Magnitudes Determined by HCSE Method

0392956 - ÚCHP 2014 RIV GB eng J - Journal Article
Blechta, Vratislav - Schraml, Jan
Small Carbon-Carbon Couplings in Monosubstituted Benzenes - Their Signs and Magnitudes Determined by HCSE Method.
Magnetic Resonance in Chemistry. Roč. 51, č. 6 (2013), s. 378-381. ISSN 0749-1581. E-ISSN 1097-458X
R&D Projects: GA TA ČR TA01010646
Institutional support: RVO:67985858
Keywords : HCSE * carbon-carbon coupling sign * monosubstituted benzenes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.559, year: 2013

Signed values of all intra-ring 2,3,4J(C,C) couplings in 9 monosubstituted benzenes (C6H5-X where X = F, Cl, Br, CH3, OCH3, Si(CH3)3, C≡N, NO, NO2) are experimentally determined as well as 9 couplings to substituent carbons. It is confirmed that while all the vicinal intra-ring 3J(C,C) are positive and all geminal 2J(C2,C4) are negative, both signs are found for geminal 2J(C1,C3) couplings. All the determined signs agree with those already predicted by theoretical calculations.
Permanent Link: http://hdl.handle.net/11104/0221716