Inverted Carbon Geometries: Challenges to Experiment and Theory
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https://figshare.com/articles/dataset/Inverted_Carbon_Geometries_Challenges_to_Experiment_and_Theory/2156740
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资源简介：
Disproving a long
C–C-bond textbook example: The reported
1.643 Å C–C bond in 5-cyano-1,3-dehydroadamantane was
redetermined and “only” amounts to 1.584 Å. While
this value is well reproduced with ab initio methods,
some common DFT approaches perform poorly and are only consistent
with CCSD(T)/cc-pVTZ optimizations for noninverted carbons. Large
deviations from experiment were also found for other molecules with
atypical electron density distributions, e.g., cubane, bicyclo[2.2.0]hexane,
and bicyclo[2.1.0]- and bicyclo[1.1.1]pentane, thereby presenting
challenging structures for some DFT implementations.
创建时间：
2016-02-13
