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- W2024953013 abstract "The subtle experimental energy difference between isomers of 1,2-dibromoethenes (0.090 ± 0.240 kcal mol−1) has been confirmed by high level MO calculations: the cis isomer is more stable by 0.04 kcal mol−1 than the trans isomer at the MP4(STDQ)/6-311++G(3df,3dp)//MP2/6-311++G(3df,3dp) level. It was strongly suggested that the most important origin of the cis-effect is the stabilizing hyperconjugative (charge-transfer) interaction of Br lone pairs with the πC=C* antibonding orbital." @default.
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- W2024953013 date "2005-08-01" @default.
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- W2024953013 title "The Importance of Lone Pair Electron Delocalization in the<i>cis</i>–<i>trans</i>Isomers of 1,2-Dibromoethenes" @default.
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- W2024953013 doi "https://doi.org/10.1246/cl.2005.1190" @default.
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