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The single-electron hydrogen, lithium, and halogen bonds with HBe, H2B, and H3C radicals as the electron donor: an ab initio study

✍ Scribed by Qingzhong Li; Ran Li; Shichan Yi; Wenzuo Li; Jianbo Cheng


Publisher
Springer
Year
2011
Tongue
English
Weight
235 KB
Volume
23
Category
Article
ISSN
1040-0400

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The methyl radical (CH 3 ) complexes with hydrogen fluoride (HF) and ethyne (HCCH) are reported to show the existence of a single-electron hydrogen bond. Their geometrical structures are optimized at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ levels and C 3v stationary structures are obtained for the t