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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/4112
Title: Anion directed supramolecular architecture of pyrazole based ionic salts
Authors: Singh U.P.
Kashyap S.
Singh H.J.
Butcher R.J.
Published in: CrystEngComm
Abstract: The reaction of 3,5-diphenylpyrazole (PzPh2H) with different inorganic acids affords salts viz., PzPh2H2 +·H2PO4- (1), Pz Ph2H2+·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. © 2011 The Royal Society of Chemistry.
Citation: CrystEngComm (2011), 13(12): 4110-4120
URI: https://doi.org/10.1039/c0ce00820f
http://repository.iitr.ac.in/handle/123456789/4112
Issue Date: 2011
ISSN: 14668033
Author Scopus IDs: 57203181883
26537562100
15133015200
7201947292
Author Affiliations: Singh, U.P., Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee 247667, India
Kashyap, S., Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee 247667, India
Singh, H.J., Department of Chemistry, DDU Gorakhpur University, Gorakhpur 273001, India
Butcher, R.J., Department of Chemistry, Howard University, 525 College Street NW, Washington DC 20059, United States
Corresponding Author: Singh, U. P.; Department of Chemistry, Indian Institute of Technology Roorkee, Roorkee 247667, India; email: udaipfcy@iitr.ernet.in
Appears in Collections:Journal Publications [CY]

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