UV and IR Studies on Heterofullerene C76BN
- Received Date: 2005-08-12
Abstract: Twenty-tow possible isomers for C76BN were studied by INDO methods. The two most stable geometries are 52,53-C76BN and 29,28-C76BN, in which boron and nitrogen atoms are connected with each other and located at the 6/6 bond near the longest axis of C78(C2v). Electronic spectra of C76BN were investigated with INDO/SCI method. UV absorptions of C76BN are red-shifted compared with those of C78(C2v). The structures and IR spectra for the four stable isomers of C76BN were calculated by AM1 method. It was indicated that the substitution of the BN unit weakens the conjugation of carbon atoms, leading to the decrease of IR frequencies.
|Citation:||Shi Wu, Qi-wen Teng. UV and IR Studies on Heterofullerene C76BN[J]. Chinese Journal of Chemical Physics , 2006, 19(4): 301-304. doi: 10.1360/cjcp2006.19(4).301.4|