Structures and isomerizations of carbenoids H2CCCLiX (X F,Cl) |
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Authors: | Wang Bing-Ze Deng Cong-Hao |
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Abstract: | Novel structures of H2C?C?CLiX (X ? F, Cl) were determined using HF/STO-3G gradient method. Both of the carbenoids have two equilibrium structures, askew and linear forms, at the level of calculation. In the case X?F, the former is more stable, but in the case X=Cl, the latter is more stable. The frontier MOs are given and analyzed. |
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