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Theoretical studies on the structures and electronic spectra of C70CH2

✍ Scribed by Qiwen Teng; Xuezhuang Zhao; Zun-Sheng Cai; Au Chin Tang

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 174 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:5<815::aid-qua7>3.0.co;2-z

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✦ Synopsis

Intermediate neglect of differential overlap INDO calculations were used to study the structure of C CH . It was found that the CH group is mainly added to the C ᎏC 70 2 2 I II Ž . C represents the first kind of carbon atom and so on or the C ᎏC bond in C and I III III 70 a cyclopropane feature with C symmetry is formed in the structure, which is in s agreement with Smith et al.'s experiment. The electronic spectra of eight isomers of C CH were calculated based on the optimized geometries. It was shown that the 70 2 UVrvis spectra of C CH and C resemble each other in many ways with the 70 2 70 exception of the absorptions beyond 500 nm. The red-shift of the absorptions and NMR spectra of C CH are discussed.

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