ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Intermediate neglect of differential overlap (INDO) calculations were used to study the structure of C70CH2. It was found that the CH2 group is mainly added to the CI(SINGLE BOND)CII (CI represents the first kind of carbon atom and so on) or the CIII(SINGLE BOND)CIII bond in C70 and a cyclopropane feature with Cs symmetry is formed in the structure, which is in agreement with Smith et al.'s experiment. The electronic spectra of eight isomers of C70CH2 were calculated based on the optimized geometries. It was shown that the UV/vis spectra of C70CH2 and C70 resemble each other in many ways with the exception of the absorptions beyond 500 nm. The red-shift of the absorptions and NMR spectra of C70CH2 are discussed. © 1997 John Wiley & Sons, Inc.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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