Investigations on UV and IR spectra for C80 (CH2)‎ n (n = 1,2)‎

الملخص EN

Equilibrium geometries and relative stabilities of the possible isomers for C80CH2 and C80 (CH2)2 have been studied using DFT at B3LYP / 6-31G (d) level.

The most stable geometry for C80CH2 has been found to be 1, 2-C80CH2 with a cyclopropane structure when the CH2 group is added to the 6/5 bond.

The most stable geometry for C80 (CH2)2 is 1,2,14,33-C80(CH2)2 with the two cyclopropane structures at the C(1)-C(2) and C(14)-C(33) bonds.

The UV-vis and IR spectra for the isomers of C80 (CH2) n (n = 1, 2) have been investigated using the INDO / CIS and AM1 methods.

The first absorptions of the C80CH2 isomers in the UV-vis spectra are red-shifted compared with that of C80 (Ih).

The first absorptions of C80 (CH2)2 are blue-shifted as compared with that of C80CH2.

The strongest absorptions in the IR spectra are gradually blue-shifted in the order of C80 (Ih), 1, 2-C80CH2, and 1, 2, 54, 55-C80 (CH2)2 owing to the intensification of the C=C bonds after the addition of the CH2 groups.