Physico-Chemical Nanomaterials Science

C60-Fullerene Complex with Copper (II) lactotochelate: Design and Modeling
О.V. Мykhailenko1, O.O.Kalenyk1, V.O.Babiy2, О.O. Мykhailenko1
 1 Taras Shevchenko National University of Kyiv, Volodymyrska Str., 64, 
Kyiv-01601, Ukraine. E-mail: alexm-@ukr.net
2 National Aviation University, Liubomyra Huzara ave., 1,
Kyiv-03058, Ukraine.

At the level of the theory DFT B3LYP / 6-31G (d, p), using the software package Gaussian 03w, with calculation accuracy set by default, there have been calculated the theoretical UV-Vis spectra of the complex fullerene C60 with copper (II) lactatochelate (CuLac2) (Fig. 1) in the ratios 1: 1, 1: 2, 1: 3, 1: 4 and 1: 5, respectively. The characteristic absorption of C60 is the absorption band λ = 260 nm, which is characterized by greater extinction than the absorption band λ = 330 nm.

Fig. 1. Initial structure of the C60@CuLac2.	Fig. 2. Dependence of C60 absorption with CuLac2 added in Benesh-Hildebrand coordinates.	

In the computational spectra there has been observed a light hypsochromic shift. Absence of solvents and classical molecule functionalization has proved direct interaction of the CuLac2 molecule with the C60 molecule. Such relation of components theoretically enables the creation of complexes of 1:1 and 1:2 types. However, the spectra processing results by the Benesh-Hildebrandt method favour the structure of 1:1 type, and Kass  is 1,71·l04·mol-1 (kкоrr  0,98) (Fig. 2).