QUANTUM-CHEMICAL STUDIES ON THE STRUCTURE S AND SPECTRA FOR THE ADDITION PRODUCT HC60CH2C6H5

Authors
CHEN ZF TENG QW WU S PAN YM ZHAO XZ TANG AC FENG JK
Citation
Zf. Chen et al., QUANTUM-CHEMICAL STUDIES ON THE STRUCTURE S AND SPECTRA FOR THE ADDITION PRODUCT HC60CH2C6H5, Gaodeng xuexiao huaxue xuebao, 18(8), 1997, pp. 1346-1349
Citations number
12
Categorie Soggetti
Chemistry
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
18
Issue
8
Year of publication
1997
Pages
1346 - 1349
Database
ISI
SICI code
0251-0790(1997)18:8<1346:QSOTSS>2.0.ZU;2-7
Abstract
The INDO series methods have been used,to study the structures for the two kinds of isomers, which are 1,2-addition and 1,4-addition of HC60 CH2C6H5. It is indicated that 1,2-HC60CH2C6H5 has C-s symmetry, while 1,4-HC60CH2C6H5 has no symmetry. Furthermore, the total energy of 1,2- isomer is higher than that of 1,4-isomer. The electronic spectra for b oth isomers have been calculated based on the optimized geometries and the reason for the red-shift of the spectra has been discussed.