Nucleus-independent ch emical shift (NICS ) profiles in aromaticity and reactivity patterns of Ferroce ne complexes

Since th e discovery of Ferrocen e Fe(C۵H۵)۲ in ۱۹۵۱ this molecule and a great variety of its derivatives have been used for many differ ent purposes , [۱]. Various quantitative measures, which ev aluate arom aticity are available an d they can be classified as geome tric, energetic and ma gnetic criteria, and reactivity bas ed descriptors [۲–۴]. Exaltation of magnetic susceptib ilities and proton che mical shifts are based on the ma gnetic crite rion. Nucle us independ ent chemica l shift (NICS) values h ave been extensively us ed to evaluate aromaticity [۴, ۵].

کلیدواژه ها:

Ferrocen e ، DFT ، HF ، aromaticit y ، independent chemical shift (NICS)