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

Walter de Gruyter GmbH - Tập 8 Số 5 - Trang 1117-1126 - 2010
Tao Liu1, Guodong Liu2, Zhangyu Yu
1Chinese Academy of sciences
21Department of Chemistry and Chemical Engineering, Jining University, Qufu, 273155, Shandong, China

Tóm tắt

AbstractAb 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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Walter de Gruyter GmbH

Tập 8 Số 5

1117-1126

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