Density functional derived structures, spin density distribution and nucleus-independent chemical shifts of the chelated five-membered rings of nickel-dithiolene monoanions

摘要

Three aspects, i.e. bond lengths and angles, spin density distribution and nucleus-independent chemical shifts, of the chelated five-membered rings of the nickel-dithiolene monoanions 1–13 are calculated based on the UB3LYP/6-311+G~* optimized configuration with the Gaussian 98 program. Difference of these monoanions [Ni(S2C2R′2)2]~(1-) rests with the different substitute groups R′. Initial attempt to obtain a consistent orderly relationship about the above three aspects was discouraged for these 13 monoanions. However, for very similar structures such as 6, 7 and 8 regular evolutions were established. The electron-donation/attraction ability as well as the planarity and conjugacy of the substitute group with respect to the molecular plane interacts with each other and controls the above three aspects of the chelated rings.