Simple and Effective Identification of Local 6π‐ and Global [4n + 2] Aromaticity of Macrocyclic Conjugated Hydrocarbons by 1H/13C Chemical Shifts and the Corresponding Ring Current Effect.

Autor:	Kleinpeter, Erich, Koch, Andreas
Předmět:	MAGNETIC properties AROMATICITY HYDROCARBONS CHEMICAL shift (Nuclear magnetic resonance)
Zdroj:	Magnetic Resonance in Chemistry; Dec2024, Vol. 62 Issue 12, p861-870, 10p
Abstrakt:	Structures, 1H/13C chemical shifts, and the ring current effects (spatial magnetic properties: through‐space NMR shieldings [TSNMRSs]) of various π‐conjugated macrocyclic hydrocarbons and the corresponding charged analogues have been calculated at the B3LYP/6‐311G(d,p) theory level using the GIAO perturbation method and employing the nucleus‐independent chemical shift (NICS) characterization. The spatial magnetic properties (TSNMRS) are visualized as iso‐chemical shielding surfaces (ICSSs) of various size and direction and together with especially the δ(1H)/ppm chemical shifts employed to unequivocally qualify and quantify local 6π‐aromaticity of individual benzenoid building blocks and the global ([4n + 2], n > 1) aromaticity of the macrocyclic ring. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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