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Ab initio studies on the structures and isomerization of the carbenoids CH2LiX (X = F, Cl)

✍ Scribed by Huayu Qiu; Conghao Deng

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 304 KB
Volume: 249
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01411-x

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✦ Synopsis

The potential energy surface of the singlet carbenoid H2CLiCI has been examined using ab initio methods including electron correlation. The 6-31G * basis set was used for all geometry optimizations. Three equilibrium structures and two isomeric transition states were located, but only the lowest energy structure with a three-membered ring should be experimentally observable and take part in chemical reactions. In addition, CH2LiF has been re-examined and it was found that isomerization of the structure with p-complex form to the structure with three-membered ring form was more reasonable via a rotational transition state than an inversion transition state.

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