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RESEARCH ARTICLE
Contents Vol 57(12)

Comparative Studies of H+(C6H6)(H2O)1,2 and H+(C5H5N)(H2O)1,2 by DFT Calculations and IR Spectroscopy

Chanchal Chaudhuri A , Chih-Che Wu A , Jyh-Chiang Jiang B and Huan-Cheng Chang A C
+ Author Affiliations
- Author Affiliations

A Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan.

B Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, Taiwan.

C Corresponding author. Email: hcchang@po.iams.sinica.edu.tw

Australian Journal of Chemistry 57(12) 1153-1156 https://doi.org/10.1071/CH04082
Submitted: 26 March 2004  Accepted: 16 August 2004   Published: 8 December 2004

Abstract

Protonated benzene–water and pyridine–water complexes have been investigated by density functional theory (DFT) calculations and infrared (IR) spectroscopy. The calculations performed at the B3LYP/6–31+G* level predict that there exist several stable isomers for H+(C6H6)(H2O)1,2 with two distinct ion cores, C6H7+ and H3O+. In contrast, only the C5H5NH+-centred form can be found for H+(C5H5N)(H2O)1,2, arising from the higher proton affinity of pyridine compared to that of benzene and water. Vibrational predissociation spectroscopic measurements of H+(C6H6)(H2O)2 and H+(C5H5N)(H2O)2 support the predictions.


Acknowledgments

We thank the Academia Sinica and the National Science Council (Grant No. NSC 92–2113-M-001–047) of Taiwan, for financial support of this work.


References


[1]   G. R. Desiragu, T. Steiner, The Weak Hydrogen Bond in Structural Chemistry and Biology 1999 (Oxford University Press: Oxford).

[2]   S. Sun, E. R. Bernstein, J. Phys. Chem. 1996, 100,  13 348.
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* The spectra of the binary complexes H+(C6H6)(H2O) and H+(C5H5N)(H2O) could not be obtained because both the beam intensity and stability of these two cluster ions were poor. Furthermore, because benzene is reactive, it is very difficult to produce cold H+(C6H6)(H2O)2 ions from the corona-discharged supersonic expansion.