Shi Wu, Qi-wen Teng, Si-cong Chen. Theoretical Studies on Stabilities and Spectroscopy of C78O5[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 155-160. doi: 10.1360/cjcp2007.20(2).155.6
Citation: Shi Wu, Qi-wen Teng, Si-cong Chen. Theoretical Studies on Stabilities and Spectroscopy of C78O5[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 155-160. doi: 10.1360/cjcp2007.20(2).155.6

Theoretical Studies on Stabilities and Spectroscopy of C78O5

doi: 10.1360/cjcp2007.20(2).155.6
  • Received Date: 2006-07-22
  • The semi-empirical AM1 and INDO/CIS methods as well as density function theory were used to study equilibrium geometries and spectroscopic properties of the possible isomers of C78O5 based on C2v-C78. The most stable geometry of C78O5 is 28,29,30,31,52,53,70,71,73,78-C78O5(A) with one annulene-like structure and four epoxide structures. Compared with that of C2v-C78, the blue-shift in the electronic absorption spectra of C78O5 isomers is predicted. The reason for the blue-shift effect is discussed and the electronic transitions are assigned. The IR and NMR spectra of C78O5 are explored with the AM1 and B3LYP/6-31G methods based on the B3LYP/6-31G optimized geometries.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Theoretical Studies on Stabilities and Spectroscopy of C78O5

doi: 10.1360/cjcp2007.20(2).155.6

Abstract: The semi-empirical AM1 and INDO/CIS methods as well as density function theory were used to study equilibrium geometries and spectroscopic properties of the possible isomers of C78O5 based on C2v-C78. The most stable geometry of C78O5 is 28,29,30,31,52,53,70,71,73,78-C78O5(A) with one annulene-like structure and four epoxide structures. Compared with that of C2v-C78, the blue-shift in the electronic absorption spectra of C78O5 isomers is predicted. The reason for the blue-shift effect is discussed and the electronic transitions are assigned. The IR and NMR spectra of C78O5 are explored with the AM1 and B3LYP/6-31G methods based on the B3LYP/6-31G optimized geometries.

Shi Wu, Qi-wen Teng, Si-cong Chen. Theoretical Studies on Stabilities and Spectroscopy of C78O5[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 155-160. doi: 10.1360/cjcp2007.20(2).155.6
Citation: Shi Wu, Qi-wen Teng, Si-cong Chen. Theoretical Studies on Stabilities and Spectroscopy of C78O5[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 155-160. doi: 10.1360/cjcp2007.20(2).155.6

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