An INDO study on electronic structures and spectra of C79H2

All of the 34 possible isomers of C79H2 base on C78(C2V) were studied by semi-empirical INDO series of methods. It was indicated that the most stable isomer is the 6-6 bridged isomer where -CH2 is added to the 1,2-bond located on the shortest axis of the C78(C2V). It was found that 1,2-C79H2 is 0.15 eV more stable than second stable isomer 19,22-C79H2 and a cyclopropane structure is formed in each isomer. Electronic spectra of C79H2 were investigated with the INDO/CIS method. The blue-shift of absorption peaks of 1,2-C79H2 compared with that of C78(C2V) was discussed and electronic transition was assigned theoretically.