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Ab initio study of hydrogen bond complexes of ring compounds containing the H2N-C=Y moiety with water

  • Research Article
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Central European Journal of Chemistry

Abstract

Ab initio calculations, including natural charge population and natural resonance theory analyses, have been carried out to study the two-way effects between hydrogen bonds (H-bonds) and the intramolecular resonance effect by using the H-bonded complexes of ring compounds containing the H2N-C=Y moiety (C=Y bond is contained in the six-membered or five-membered rings) with water as models. The amino groups in the four monomers of ring compounds (FAYs, Y represents the heavy atoms in the substituent groups, =CH, =N, =SiH, and =P, respectively) can all serve as H-bond donors (HD) and H-bond acceptors (HA) to form stable H-bonded complexes with water. The HD H-bond and resonance effect enhance each other (positive two-way effects) whereas the HA H-bond and resonance effect weaken each other (negative two-way effects). The resonance effect in FAY(1) (C=Y bond is contained in the six-membered rings) is weaker than that in formamide, and those in FAY(2) and FAY(3) (C=Y bonds are contained in the five-membered rings). The two-way effects between H-bond and resonance effect exist in the H-bonded complexes of ring compounds containing the H2N-C=Y moiety with water.

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Authors and Affiliations

  1. Department of Chemistry and Chemical Engineering, Jining University, Qufu, 273155, Shandong, China

    Tao Liu & Guo-Dong Liu

  2. College of Chemistry and Chemical Engineering, Graduate School, Chinese Academy of Sciences, Beijing, 100049, China

    Tao Liu

  3. School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250010, Shandong, China

    Zhang-Yu Yu

  4. School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu, 273165, Shandong, China

    Zhang-Yu Yu

Authors
  1. Tao Liu
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  2. Guo-Dong Liu
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  3. Zhang-Yu Yu
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Correspondence to Zhang-Yu Yu.

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Liu, T., Liu, GD. & Yu, ZY. Ab initio study of hydrogen bond complexes of ring compounds containing the H2N-C=Y moiety with water. cent.eur.j.chem. 8, 1117–1126 (2010). https://doi.org/10.2478/s11532-010-0088-x

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  • DOI: https://doi.org/10.2478/s11532-010-0088-x

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