Anion directed supramolecular architecture of pyrazole based ionic salts

The reaction of 3,5-diphenylpyrazole (PzPh2H) with different inorganic acids affords salts viz., PzPh2H2+[middle dot]H2PO4- (1), PzPh2H2+[middle dot]NO3-[middle dot]H2O (2), PzPh2H2+[middle dot]Cl- (3), 8PzPh2H2+[middle dot]4HSO4-[middle dot]2SO4-2[middle dot]3H2O (4) and PzPh2H2+[middle dot]ClO4-[m...

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Bibliographic Details
Published inCrystEngComm Vol. 13; no. 12; pp. 4110 - 4120
Main Authors Singh, Udai P., Kashyap, Sujata, Singh, Hari Ji, Butcher, Ray J.
Format Journal Article
LanguageEnglish
Published 01.01.2011
Subjects
Anions
Assembly
Frames
Hydrogen bonds
Inorganic acids
Orientation
Phases
Pyrazole
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Summary:The reaction of 3,5-diphenylpyrazole (PzPh2H) with different inorganic acids affords salts viz., PzPh2H2+[middle dot]H2PO4- (1), PzPh2H2+[middle dot]NO3-[middle dot]H2O (2), PzPh2H2+[middle dot]Cl- (3), 8PzPh2H2+[middle dot]4HSO4-[middle dot]2SO4-2[middle dot]3H2O (4) and PzPh2H2+[middle dot]ClO4-[middle dot]H2O[middle dot]CH3OH (5) with different structures. The present study demonstrates that the formation of hydrogen bond between protonated pyrazoles and anions provides a sufficient driving force for the directed assembly of an extensive supramolecular frame work. Theoretical studies reveal that with the increase in the strength of the inorganic acid, the hydrogen bond interaction energy increases. Using Gaussview to analyse the optimized geometries obtained at DFT(B3LYP)/6-31G(d,p) level of theory further revealed that the orientation of molecules remained the same both in the solid and gaseous phases.
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ISSN:1466-8033
1466-8033
DOI:10.1039/c0ce00820f