Abstract: The geometry and electronic structure in C₆₂ and its four pyridinyl derivatives were calculated with DFT method at BP86/TZP level. With the time-dependent density functional theory(TD-DFT) method, we can assign the lowest excitation transitions and model absorption spectra. TDDFT results show that electronic transition in four isomers occurs both inside C₆₂ intra-molecules and from pyridine substituent to C₆₂. Different position of N atoms significantly affects the oscillator strength of 420 nm absorption band, especially in cis- form compounds, while the similar electronic absorption characteristics are shown in two trans- form derivatives.

Key words: C₆₂, Pyridinyl derivatives, Electronic spectrum, Density functional theory(DFT)