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

0392956 - ÚCHP 2014 RIV GB eng J - Článek v odborném periodiku
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
Grant CEP: GA TA ČR TA01010646
Institucionální podpora: RVO:67985858
Klíčová slova: HCSE * carbon-carbon coupling sign * monosubstituted benzenes
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.559, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0221716