Issue 12, 2011
From the journal:

CrystEngComm

Anion directed supramolecular architecture of pyrazole based ionic salts†

Udai P. Singh,*a   Sujata Kashyap,a   Hari Ji Singhb  and  Ray J. Butcherc  

* Corresponding authors

a Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee, India
E-mail: udaipfcy@iitr.ernet.in

b Department of Chemistry, DDU Gorakhpur University, Gorakhpur, India

c Department of Chemistry, Howard University, 525 College Street NW, Washington, DC, USA

Abstract

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

Graphical abstract: Anion directed supramolecular architecture of pyrazole based ionic salts

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Article information

DOI
https://doi.org/10.1039/C0CE00820F
Article type
Paper
Submitted
06 Nov 2010
Accepted
22 Mar 2011
First published
03 May 2011

CrystEngComm, 2011,13, 4110-4120

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Anion directed supramolecular architecture of pyrazole based ionic salts

U. P. Singh, S. Kashyap, H. J. Singh and R. J. Butcher, CrystEngComm, 2011, 13, 4110 DOI: 10.1039/C0CE00820F

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