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Journal

2010 | 8 | 5 | 1117-1126

Article title

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

Content

Title variants

Languages of publication

EN

Abstracts

EN
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. [...]

Publisher

Journal

Year

Volume

8

Issue

5

Pages

1117-1126

Physical description

Dates

published
1 - 10 - 2010
online
5 - 9 - 2010

Contributors

author
author
  • Department of Chemistry and Chemical Engineering, Jining University, Qufu, 273155, Shandong, China
author

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-010-0088-x
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