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    188宝金博页面版: Hydrogen Bonds Involving Radical Species

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    内容提示： Chapter 5Hydrogen Bonds Involving Radical SpeciesQing-Zhong Li and Hai-Bei LiAbstract Inthischapter, wefocusedonthestructures, patterns, energies, andnatureof hydrogen bonds involving radicals, such as H 3 C, OH, BH 2 , and BeH, based onthe fact that hydrogen-bonded complexes involving radicals may be formed in therelated reactions and processes, and are useful for understanding their mechanisms.Theses radicals as the proton donor and acceptor may participate in the formation ofdifferent types of hydrogen ...

    文档格式：PDF | 页数：21 | 浏览次数：15 | 上传日期：2018-04-04 18:35:27 | 文档星级：
    Chapter 5Hydrogen Bonds Involving Radical SpeciesQing-Zhong Li and Hai-Bei LiAbstract Inthischapter, wefocusedonthestructures, patterns, energies, andnatureof hydrogen bonds involving radicals, such as H 3 C, OH, BH 2 , and BeH, based onthe fact that hydrogen-bonded complexes involving radicals may be formed in therelated reactions and processes, and are useful for understanding their mechanisms.Theses radicals as the proton donor and acceptor may participate in the formation ofdifferent types of hydrogen bonds, including single-electron hydrogen bonds withthe single electron of radicals as the proton acceptor, dihydrogen bonds with thehydridic hydrogen of radicals as the proton acceptor, conventional hydrogen bondswith the lone-pair electron of radicals as the proton acceptor or with the protonof radicals as the proton donor. In addition, a covalent interaction is also formedbetween radicals and the other molecule. The formation of these interactions wasunderstood from the view of HOMO and LUMO of radicals, and their nature wasanalyzedbytheenergydecompositionscheme, showingsimilarnatureinmostcaseswith conventional hydrogen bonds. We paid a particular attention to the cooperativeeffect of single-electron hydrogen bond with other types of interactions as well asthe competition among different types of interactions involving radical species.5.1 IntroductionThe radicals, such as hydroxyl radical (HO), hydroperoxyl radical (HOO), organicperoxyradical(ROO),alkylradical(R),particularlymethylradical(H 3 C),havebeenconsideredtobeextremelyimportantinmanychemicalreactionsandtherelatedpro-cesses, including combustion chemistry and celestial chemistry. For instance, ROOradicals,usuallyfromtheatmosphericoxidationofhydrocarbons,areresponsibleforQ.-Z. Li ( ? )The Laboratory of Theoretical and Computational Chemistry,School of Chemistry and Chemical Engineering,Yantai University,264005Yantai, People’s Republic of Chinae-mail: liqingzhong1990@sina.comH.-B. Li ( ? )School of Ocean, Shandong University, 264209 Weihai, People’s Republic of Chinae-mail: lihaibei@sdu.edu.cn© Springer International Publishing Switzerland 2015 107S. Scheiner (ed.), Noncovalent Forces, Challenges andAdvances inComputational Chemistry and Physics 19, DOI 10.1007/978-3-319-14163-3_5

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