화학공학소재연구정보센터
Journal of the American Chemical Society, Vol.124, No.45, 13495-13505, 2002
A theoretical and experimental scale of aromaticity. The first nucleus-independent chemical shifts (NICS) study of the dimethyldihydropyrene nucleus
Nucleus-independent chemical shift (NICS) values were calculated at several locations for a series of dimethyldihydropyrenes (DDPs). These NICS values were used to assess the relative aromaticities of the dimethyidihydropyrene nucleus (DDPN) of these DDPs and to construct a NICS scale of aromaticity. The NICS and experimentally determined relative aromaticities of these DDPNs are in complete agreement, verifying that NICS can be used not only to classify a compound as aromatic but also to determine the degrees of aromaticity of structurally related systems.