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Study on the cooperativity of hydrogen bonds betweenH2YandHX(X=F,Cl,Br;Y=O,S,Se)

Authors: Ruilin Man; Pinggui Yi; Hexiu Liu; Hexiu Liu; Jianping Liao; Songjiang Ma; Zhaoxu Wang; +1 Authors

Study on the cooperativity of hydrogen bonds betweenH2YandHX(X=F,Cl,Br;Y=O,S,Se)

Abstract

The structure characteristics, interaction energies, cooperative energies of the complexes between chalcogen hydrides ( H2Y ) and halogen hydrides (HX) have been studied theoretically at the MP2 level with aug-cc-pVTZ basis set in this paper. The conclusions show that there are strong interactions between H2Y and HX. The stability of the complex is decided by the electronegativity of the negatively charged atom. The cooperativity is observed in the two or three hydrogen bonds of each trimer structures in title system. The values of the cooperative energies and the cooperative contributions all illustrate that the cooperativity is of great importance in these complexes. The "atoms in molecules" (AIM) analyses show that the complexes in title system are mainly electrostatic interactions (closed-shell interactions) in character. For H ⋯ O bonds in H2O ⋯ HF ⋯ H2O , H2O ⋯ HBr ⋯ H2O and HF ⋯ H2O ⋯ HF , the 1 < |Vc|/Gc< 2 and -Gc< Hc< 0 indicate the interactions in these compounds are between closed-shell interaction and opened-shell interaction.

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
6
Top 10%
Average
Average
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