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Single-electron hydrogen bonds in the methyl radical complexes H3C⋯HF and H3C⋯HCCH: an ab initio study

✍ Scribed by Bing-Qiang Wang; Zhi-Ru Li; Di Wu; Xi-Yun Hao; Ru-Jiao Li; Chia-Chung Sun

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 171 KB
Volume: 375
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(03)00822-4

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✦ Synopsis

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 two complexes. The single-electron hydrogen bond energies of H 3 CÁ Á ÁHF and H 3 CÁ Á ÁHCCH are calculated at six levels of theory [SCF, MP2, MP3, MP4, CCSD, and CCSD(T)] and their harmonic vibrational frequencies are calculated at the MP2/aug-cc-pVTZ level.

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